118797127
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.1675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.3325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.1675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    1.4723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -0.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -0.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337    0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    1.6041    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    0.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.5506    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.0130    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  ISO  3  25   2  43   2  44   2
M  END
> <PUBCHEM_COMPOUND_CID>
118797127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/i3D,8D,17D

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-AGQKXKPNSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
291.191

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
291.405

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=CC2=C(CCC3C2CCC4(C3CC(C4([2H])O)O)C)C(=C1O)[2H]

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
55

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  3
20  21  8
4  14  3
5  10  3
6  13  3
7  12  3
8  25  3

$$$$
102602243
  -OEChem-03101714312D

 65 68  0     1  0  0  0  0  0999 V2000
    2.0000   -2.5743    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409   -1.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485    5.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6962   -0.0445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1962    0.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3914   -0.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6962    1.6876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0009   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6962    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7654    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2446    2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7943    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1669    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2518    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -3.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -4.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5414   -0.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    0.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101   -1.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212    1.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485   -1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    2.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222    0.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8181    0.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383    1.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414    2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143    3.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507    5.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4364    5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  1  0  0  0
 26  2  1  1  0  0  0
 14  3  1  6  0  0  0
  3 53  1  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
 28  5  1  6  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
 31  7  1  1  0  0  0
  7 64  1  0  0  0  0
 33  8  1  6  0  0  0
  8 65  1  0  0  0  0
  9 34  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  1  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  6  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 38  1  1  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  CHG  2   1   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
102602243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PCAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);/q;+1/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QLWJSTMUACKJLP-NPSQBYGWSA-M

> <PUBCHEM_EXACT_MASS>
486.187

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31NaO9

> <PUBCHEM_MOLECULAR_WEIGHT>
486.493

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
55

> <PUBCHEM_NONSTANDARDBOND>
1  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  6
12  35  5
13  36  6
15  38  5
18  2  5
26  2  5
22  24  8
22  25  8
24  27  8
25  29  8
27  30  8
29  30  8
14  3  6
32  34  5
28  5  6
31  7  5
33  8  6

$$$$
102600897
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.8671   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    5.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3671   -0.0445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8671    0.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623   -0.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3671    1.6876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6718   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3671    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4652    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8378    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -0.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864    0.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -1.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -1.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    1.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    2.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    0.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890    0.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092    1.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    3.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    5.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
  1 25  1  0  0  0  0
 13  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
 27  4  1  6  0  0  0
  4 61  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
 30  6  1  1  0  0  0
  6 63  1  0  0  0  0
 32  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  1  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  6  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  1  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 55  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102600897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16S,17R)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23?,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQYGGFDZJFIDPU-CMGXFLBDSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
55

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  6
25  1  3
10  20  6
11  34  5
12  35  6
14  37  5
13  2  6
21  23  8
21  24  8
23  26  8
24  28  8
26  29  8
28  29  8
31  33  5
27  4  6
30  6  5
32  7  6

$$$$
102586330
  -OEChem-03101714312D

 60 64  0     1  0  0  0  0  0999 V2000
    8.6500    5.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    3.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -4.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -4.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    0.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -0.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    4.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    3.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    2.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    3.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    4.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    3.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    2.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   -3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -4.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    3.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    4.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    5.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    5.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767    2.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    3.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    4.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    4.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612    1.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    1.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    5.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    5.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    5.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    0.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    0.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    5.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329    3.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    3.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.1227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -1.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552   -3.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611   -3.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -5.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 51  1  0  0  0  0
 15  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 25  2  0  0  0  0
  4 32  1  0  0  0  0
  4 60  1  0  0  0  0
  5 32  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  6  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  1  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  6  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102586330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
900

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIEAAAAAAGCBAAAAHgAYCAAADxyhmAIyyIBiAgCoA6TySACSBAAkAgAYiAEgbNgJNjKAlZGAcQBk2AEJ2YeY+fGfiAAAAAAAAACQAAQAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2Z)-2-[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-ylidene]hydrazino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2Z)-2-[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-ylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2Z)-2-[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-ylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2Z)-2-[(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-ylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(N'Z)-N'-[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-3-keto-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-ylidene]hydrazino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N2O5/c1-25-11-10-16-15-8-9-20(28)22(27-26-14-4-2-13(3-5-14)24(31)32)18(15)7-6-17(16)19(25)12-21(29)23(25)30/h2-5,8-9,16-17,19,21,23,26,29-30H,6-7,10-12H2,1H3,(H,31,32)/b27-22-/t16-,17-,19+,21-,23+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SXUHTHCPZGQELJ-LABOSCNZSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
436.2

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
436.508

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=O)C4=NNC5=CC=C(C=C5)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC\4=C3C=CC(=O)/C4=N\NC5=CC=C(C=C5)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.2

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1001

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
10  34  5
11  35  6
15  2  6
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  18  5
9  33  6

$$$$
101989543
  -OEChem-03101714312D

 49 51  0     1  0  0  0  0  0999 V2000
    3.7320   -1.5340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5273    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.2461    2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190    0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.0307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.0150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    0.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354    1.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -0.9043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -0.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8008   -0.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    2.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    2.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -2.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    2.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290   -0.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -2.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
 13  3  1  1  0  0  0
  3 45  1  0  0  0  0
 16  4  1  6  0  0  0
  4 46  1  0  0  0  0
  5 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  1  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  6  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
101989543

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCADACAAAgIAAIiAAGCIgJNiKAERKAcAAkwBEJiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O6S.Na/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20;/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23);/q;+1/p-1/t13-,14-,15+,16-,17+,18+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JHJBSZBEDQZYJP-OBXBXFETSA-M

> <PUBCHEM_EXACT_MASS>
390.111

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NaO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.426

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_NONSTANDARDBOND>
2  6  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  6
11  28  5
12  29  6
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
13  3  5
16  4  6
9  19  5

$$$$
101650162
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.8671   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    5.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3671   -0.0445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8671    0.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623   -0.9907    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3671    1.6876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6718   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3671    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4652    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8378    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -0.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864    0.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -1.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -1.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    1.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    2.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    0.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890    0.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092    1.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    3.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    5.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 25  1  1  1  0  0  0
  2 13  1  0  0  0  0
  2 52  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
 27  4  1  6  0  0  0
  4 61  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
 30  6  1  1  0  0  0
  6 63  1  0  0  0  0
 32  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  1  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  6  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  1  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 55  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101650162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16S)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16+,17+,18+,19-,20+,21?,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQYGGFDZJFIDPU-SVVKIKSXSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
55

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  6
25  1  5
10  20  6
11  34  5
12  35  6
14  37  5
13  2  3
21  23  8
21  24  8
23  26  8
24  28  8
26  29  8
28  29  8
31  33  5
27  4  6
30  6  5
32  7  6

$$$$
101601333
  -OEChem-03101714312D

 98101  0     1  0  0  0  0  0999 V2000
    9.1857    4.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    2.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.4556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    2.4556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.9556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    2.4556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    3.7603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    2.9556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    3.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    4.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4586    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9586    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9586    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4586   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4587   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9587   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9587   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4587   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4587   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9587   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9587   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4587   -3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4587   -3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9587   -4.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9587   -4.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    1.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    2.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    3.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    1.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    4.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    4.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    2.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    4.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    3.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969    0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    4.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    5.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -0.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    3.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    2.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5413    2.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8510    2.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8760   -4.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5663   -4.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0413   -3.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3510   -3.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3760   -5.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0663   -5.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9587   -5.4587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5787   -4.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9587   -4.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 59  1  0  0  0  0
 12  2  1  6  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4 23  1  0  0  0  0
  4 67  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
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 10 12  1  0  0  0  0
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 17 57  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 75  1  0  0  0  0
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 30 77  1  0  0  0  0
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 36 88  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 39  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 40  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101601333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAgIAAIiAEGCIgJNjKCERKCcAAkwBELmAeI6PiPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid [(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid [(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(38)40-33-26-32-31-21-19-27-25-28(37)20-22-29(27)30(31)23-24-36(32,2)35(33)39/h20,22,25,30-33,35,37,39H,3-19,21,23-24,26H2,1-2H3/t30-,31-,32+,33-,35+,36+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BCQIERCFQLXUBT-LJQXCJTBSA-N

> <PUBCHEM_XLOGP3>
11.4

> <PUBCHEM_EXACT_MASS>
554.434

> <PUBCHEM_MOLECULAR_FORMULA>
C36H58O4

> <PUBCHEM_MOLECULAR_WEIGHT>
554.856

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1CC2C3CCC4=C(C3CCC2(C1O)C)C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
110

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
16  18  8
16  19  8
18  20  8
19  22  8
12  2  6
20  23  8
22  23  8
5  15  5
6  41  6
7  42  5
8  43  6

$$$$
101601332
  -OEChem-03101714312D

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   19.2090    4.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8022    5.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4785    6.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8852    6.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4981    5.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0914    6.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3775    7.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9808    7.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1989    7.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
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 12  2  1  6  0  0  0
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 26 27  1  0  0  0  0
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 27 28  1  0  0  0  0
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 39 40  1  0  0  0  0
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 39 95  1  0  0  0  0
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 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101601332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAgIAAIiAEGCIgJNjKCERKCcAAkwBELmAeI6PiPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid [(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid [(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)40-35-33(38)26-32-31-21-19-27-25-28(37)20-22-29(27)30(31)23-24-36(32,35)2/h20,22,25,30-33,35,37-38H,3-19,21,23-24,26H2,1-2H3/t30-,31-,32+,33-,35+,36+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBZOSRJWGUUJRM-LJQXCJTBSA-N

> <PUBCHEM_XLOGP3>
11.4

> <PUBCHEM_EXACT_MASS>
554.434

> <PUBCHEM_MOLECULAR_FORMULA>
C36H58O4

> <PUBCHEM_MOLECULAR_WEIGHT>
554.856

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
110

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
16  18  8
16  19  8
18  20  8
19  22  8
12  2  6
20  23  8
22  23  8
5  15  5
6  41  6
7  42  5
9  44  6

$$$$
101601331
  -OEChem-03101714312D

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   18.5413   -6.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8510   -5.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55141  1  0  0  0  0
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 56143  1  0  0  0  0
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 59150  1  0  0  0  0
 59151  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101601331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
36

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAgIAAIiAEGCIgJJjKCERKCcAAkwBEKmAeI6PiPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-17-octadecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-17-(1-oxooctadecoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-17-octadecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-17-octadecanoyloxy-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid [(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-17-stearoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C54H92O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(56)58-50-43-49-48-38-36-44-42-45(55)37-39-46(44)47(48)40-41-54(49,3)53(50)59-52(57)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37,39,42,47-50,53,55H,4-36,38,40-41,43H2,1-3H3/t47-,48-,49+,50-,53+,54+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RDNLWYDITUZNQJ-PHIDZSHSSA-N

> <PUBCHEM_XLOGP3>
20.4

> <PUBCHEM_EXACT_MASS>
820.694

> <PUBCHEM_MOLECULAR_FORMULA>
C54H92O5

> <PUBCHEM_MOLECULAR_WEIGHT>
821.325

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)CCCCCCCCCCCCCCCCC)C)C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)CCCCCCCCCCCCCCCCC)C)C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
820.694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
220

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  63  6
17  19  8
17  20  8
19  21  8
13  2  6
20  24  8
21  25  8
24  25  8
6  16  5
7  60  6
8  61  5

$$$$
91872708
  -OEChem-03101714312D

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    9.4364    5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  1  0  0  0
 26  2  1  1  0  0  0
 14  3  1  6  0  0  0
  3 53  1  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
 28  5  1  6  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
 31  7  1  1  0  0  0
  7 64  1  0  0  0  0
 33  8  1  6  0  0  0
  8 65  1  0  0  0  0
  9 34  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  CHG  2   1   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
91872708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PCAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(13S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(13S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(13S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(13S,16R,17R)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S,3S,4S,5R,6R)-6-[[(13S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);/q;+1/p-1/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23-,24+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QLWJSTMUACKJLP-WAXPYQRDSA-M

> <PUBCHEM_EXACT_MASS>
486.187

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31NaO9

> <PUBCHEM_MOLECULAR_WEIGHT>
486.493

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
55

> <PUBCHEM_NONSTANDARDBOND>
1  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  6
12  16  3
13  20  3
15  19  3
18  2  5
26  2  5
22  24  8
22  25  8
24  27  8
25  29  8
27  30  8
29  30  8
14  3  6
32  34  5
28  5  6
31  7  5
33  8  6

$$$$
91751747
  -OEChem-03101714312D

 83 86  0     1  0  0  0  0  0999 V2000
   12.2246    1.8589    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   13.0190   -0.9686    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1516    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -0.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.6026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -1.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4308    0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5190   -1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8851   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8008    0.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    0.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -3.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -3.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8241    0.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587    0.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0375    1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251    2.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8905    3.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    2.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8430   -0.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6161   -1.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630   -2.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951   -1.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4220   -0.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5751    0.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9821   -2.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8290   -2.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0560   -1.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6172    1.6037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1204    3.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    3.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -1.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -2.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -3.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -3.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 10  4  1  1  0  0  0
 14  5  1  6  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  1  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  6  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 54  1  0  0  0  0
 22 26  2  0  0  0  0
 22 55  1  0  0  0  0
 23 26  1  0  0  0  0
 23 56  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  2  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 35  2  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91751747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAwAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGhAAAEAADxSguAJyBoAAAAGAAiBCAAACAAAgIAAIiAAGCIgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-bis[[dimethyl(vinyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-bis[[ethenyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-bis[[ethenyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-bis[[ethenyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-bis[[dimethyl(vinyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O3Si3/c1-11-34(7,8)30-22-14-16-23-21(19-22)13-15-25-24(23)17-18-29(3)26(25)20-27(31-33(4,5)6)28(29)32-35(9,10)12-2/h11-12,14,16,19,24-28H,1-2,13,15,17-18,20H2,3-10H3/t24-,25-,26+,27-,28+,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XQHZGBFFRKDFRB-GLAVCGJZSA-N

> <PUBCHEM_EXACT_MASS>
528.291

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
528.955

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O[Si](C)(C)C=C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O[Si](C)(C)C=C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C=C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  41  6
18  20  8
18  21  8
20  22  8
21  23  8
22  26  8
23  26  8
10  4  5
14  5  6
7  17  5
8  36  6
9  37  5

$$$$
91748072
  -OEChem-03101714312D

 60 63  0     1  0  0  0  0  0999 V2000
   12.8498    3.6381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4896    2.3769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886    2.9982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0229   -1.0905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -2.0905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -0.0905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.9022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -3.6381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963    0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -1.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    0.2755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9931   -0.7245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270   -1.2245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393    0.5803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2610   -0.7245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229   -0.2245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2610    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229   -1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -1.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5018    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980   -0.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6883   -1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767   -1.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -0.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490    0.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3611   -2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522   -2.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    1.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3731    1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478   -3.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6460   -3.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -3.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  1  0  0  0  0
  9 39  1  0  0  0  0
 19 10  1  1  0  0  0
 10 32  1  0  0  0  0
 23 11  1  6  0  0  0
 11 34  1  0  0  0  0
 12 32  2  0  0  0  0
 13 35  1  0  0  0  0
 13 38  1  0  0  0  0
 14 34  2  0  0  0  0
 15 38  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  1  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 30 58  1  0  0  0  0
 31 35  2  0  0  0  0
 31 59  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 34 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91748072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OcAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGwAAAAAADxSgmBIyDoAABACIAiDSCAACCAAgIAAIiAAGCIgNJiKEMRqCOiCkwBEKqAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(13S,16R,17R)-13-methyl-3,17-bis[(2,2,2-trifluoroacetyl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid [(13S,16R,17R)-13-methyl-3,17-bis(2,2,2-trifluoro-1-oxoethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(13S,16R,17R)-13-methyl-3,17-bis[(2,2,2-trifluoroacetyl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(13S,16R,17R)-13-methyl-3,17-bis[2,2,2-tris(fluoranyl)ethanoyloxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid [(13S,16R,17R)-13-methyl-3,17-bis[(2,2,2-trifluoroacetyl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F9O6/c1-21-7-6-13-12-5-3-11(37-18(34)22(25,26)27)8-10(12)2-4-14(13)15(21)9-16(38-19(35)23(28,29)30)17(21)39-20(36)24(31,32)33/h3,5,8,13-17H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WWJXNFAAIBBBGC-AGMAUIOCSA-N

> <PUBCHEM_XLOGP3>
7.1

> <PUBCHEM_EXACT_MASS>
576.119

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F9O6

> <PUBCHEM_MOLECULAR_WEIGHT>
576.412

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)CCC4=C3C=CC(=C4)OC(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1C[C@H]([C@@H]2OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)CCC4=C3C=CC(=C4)OC(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  10  5
23  11  6
16  26  5
17  21  3
18  25  3
20  24  3
27  29  8
27  30  8
29  31  8
30  33  8
31  35  8
33  35  8

$$$$
91746651
  -OEChem-03101714312D

 81 84  0     1  0  0  0  0  0999 V2000
   11.3567    1.9480    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.1511   -0.8795    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0624    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6511   -0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.4866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -0.5134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -1.0134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675    0.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.5134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3892    0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5629    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0171   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -1.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    0.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -0.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9328    0.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7481   -1.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951   -1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1142   -2.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9611   -2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1880   -1.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3271   -0.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541   -0.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7071    0.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -0.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -3.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -3.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  6  0  0  0
 14  5  1  1  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
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 16 19  1  0  0  0  0
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 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
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 21 23  2  0  0  0  0
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 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91746651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAwAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGhAAAEAADxSgmAJyBoAAAAGAAiBCAAACAAAgIAAIiAAGCIgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[[(16S,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[[(16S,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_NAME>
trimethyl-[[(16S,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[[(16S,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimethyl-[[(16S,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O3Si3/c1-27-16-15-22-21-14-12-20(28-31(2,3)4)17-19(21)11-13-23(22)24(27)18-25(29-32(5,6)7)26(27)30-33(8,9)10/h12,14,17,22-26H,11,13,15-16,18H2,1-10H3/t22?,23?,24?,25-,26+,27?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MCKRDIGCTGOZEH-YHZIIQIWSA-N

> <PUBCHEM_EXACT_MASS>
504.291

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
504.933

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1C[C@@H]([C@H]2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  3
18  20  8
18  21  8
20  22  8
21  23  8
22  27  8
23  27  8
10  4  6
14  5  5
7  17  3
8  11  3
9  16  3

$$$$
91746508
  -OEChem-03101714312D

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 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 27  2  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91746508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAwAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGhAAAEAADxSgmAJyBoAAAAGAAiBCAAACAAAgIAAIiAAGCIgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[[(16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[[(16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_NAME>
trimethyl-[[(16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[[(16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimethyl-[[(16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O3Si3/c1-27-16-15-22-21-14-12-20(28-31(2,3)4)17-19(21)11-13-23(22)24(27)18-25(29-32(5,6)7)26(27)30-33(8,9)10/h12,14,17,22-26H,11,13,15-16,18H2,1-10H3/t22?,23?,24?,25-,26+,27?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MCKRDIGCTGOZEH-QWIJPDLKSA-N

> <PUBCHEM_EXACT_MASS>
504.291

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
504.933

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1C[C@H]([C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  3
18  20  8
18  21  8
20  22  8
21  23  8
22  27  8
23  27  8
10  4  5
14  5  6
7  17  3
8  11  3
9  16  3

$$$$
91743432
  -OEChem-03101714312D

 66 69  0     1  0  0  0  0  0999 V2000
    3.7282   -1.5340    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   11.2422    2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5152    0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    1.0150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9854    0.0150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1193   -0.4850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2533    0.0150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9316    1.3197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1193    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5152    0.5150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2533    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1354   -1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0510   -0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586   -0.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902    0.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441    1.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    1.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208    1.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805   -0.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690   -0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7969   -0.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    0.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7445   -1.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6054    2.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654    2.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400   -2.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383   -2.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8489    2.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8252   -0.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    0.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -2.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -0.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -0.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -2.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -2.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -2.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -0.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -2.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 47  1  0  0  0  0
  3 12  1  0  0  0  0
  3 48  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91743432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGhAACEAADxSguAJyBoAAAgGAAiBCAAACAAAgIAAIiAAGCIgJNiKAERKAcAAkwBEJiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O3Si/c1-23(2,3)28(5,6)27-16-8-10-17-15(13-16)7-9-19-18(17)11-12-24(4)20(19)14-21(25)22(24)26/h8,10,13,18-22,25-26H,7,9,11-12,14H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZDCOBYUYWHTUDE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
402.259

> <PUBCHEM_MOLECULAR_FORMULA>
C24H38O3Si

> <PUBCHEM_MOLECULAR_WEIGHT>
402.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O[Si](C)(C)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O[Si](C)(C)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
18  20  8
19  21  8
9  2  3
20  22  8
21  22  8
12  3  3
5  15  3
6  11  3
7  14  3
8  13  3

$$$$
91742344
  -OEChem-03101714312D

 51 54  0     1  0  0  0  0  0999 V2000
    9.1857    2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    1.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4217   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2687   -1.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -0.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 20  1  0  0  0  0
 11  2  1  6  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  6  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  1  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  6  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91742344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACAAAgIAAIiAAGCIgJJiKCERKAcAAkwBEKmAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O3/c1-20-9-8-15-14-7-5-13(21)10-12(14)4-6-16(15)17(20)11-18(22-2)19(20)23-3/h5,7,10,15-19,21H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PXIJKXYXSAXKLQ-NADOGSGZSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
316.204

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
316.441

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC)OC)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OC)OC)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
15  17  8
15  18  8
17  19  8
18  22  8
19  23  8
11  2  6
22  23  8
4  14  5
5  24  6
6  25  5
8  27  6

$$$$
91710613
  -OEChem-03101714312D

 69 72  0     1  0  0  0  0  0999 V2000
   14.3576    2.1499    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4565    2.7713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908   -2.3174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908   -0.3174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0284    4.3616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6682    3.1005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672    3.7218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8908   -1.3174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8908   -2.3174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8908   -0.3174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -2.1291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -3.8650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -2.6258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -4.3616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908   -0.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7642    0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -3.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908   -2.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.0486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8610   -0.9514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9950   -1.4514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072    0.3533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1290   -0.9514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908   -0.4514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1290    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4071    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7177    3.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8908   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9266   -1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343   -1.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    0.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -0.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    1.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    1.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726   -1.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    0.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184   -0.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -3.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -3.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -3.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -0.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -3.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 44  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 45  1  0  0  0  0
 10 45  1  0  0  0  0
 11 47  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 48  1  0  0  0  0
 15 48  1  0  0  0  0
 16 25  1  0  0  0  0
 16 38  1  0  0  0  0
 17 29  1  0  0  0  0
 17 39  1  0  0  0  0
 18 38  2  0  0  0  0
 19 41  1  0  0  0  0
 19 46  1  0  0  0  0
 20 39  2  0  0  0  0
 21 46  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 31  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 26 30  1  0  0  0  0
 26 33  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 37  1  0  0  0  0
 36 40  2  0  0  0  0
 36 67  1  0  0  0  0
 37 41  2  0  0  0  0
 37 68  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 69  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91710613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OcAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGwAAAAAADxSgmBIyDoAABACIAiDSCAACCAAgIAAIiAEGCIgNJiKEMRqCOiCkwBEKqAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[13-methyl-3,17-bis(2,2,3,3,3-pentafluoropropanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,3,3,3-pentafluoropropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3,3-pentafluoropropanoic acid [13-methyl-3,17-bis(2,2,3,3,3-pentafluoro-1-oxopropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[13-methyl-3,17-bis(2,2,3,3,3-pentafluoropropanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,3,3,3-pentafluoropropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[13-methyl-3,17-bis[2,2,3,3,3-pentakis(fluoranyl)propanoyloxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,3,3,3-pentakis(fluoranyl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3,3-pentafluoropropionic acid [13-methyl-3,17-bis(2,2,3,3,3-pentafluoropropanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H21F15O6/c1-21-7-6-13-12-5-3-11(46-18(43)22(28,29)25(34,35)36)8-10(12)2-4-14(13)15(21)9-16(47-19(44)23(30,31)26(37,38)39)17(21)48-20(45)24(32,33)27(40,41)42/h3,5,8,13-17H,2,4,6-7,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WNINQNBIZUYHQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
9.1

> <PUBCHEM_EXACT_MASS>
726.11

> <PUBCHEM_MOLECULAR_FORMULA>
C27H21F15O6

> <PUBCHEM_MOLECULAR_WEIGHT>
726.435

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC(=O)C(C(F)(F)F)(F)F)OC(=O)C(C(F)(F)F)(F)F)CCC4=C3C=CC(=C4)OC(=O)C(C(F)(F)F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2OC(=O)C(C(F)(F)F)(F)F)OC(=O)C(C(F)(F)F)(F)F)CCC4=C3C=CC(=C4)OC(=O)C(C(F)(F)F)(F)F

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
726.11

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  16  3
29  17  3
22  32  3
23  27  3
24  31  3
26  30  3
33  35  8
33  36  8
35  37  8
36  40  8
37  41  8
40  41  8

$$$$
91698877
  -OEChem-03101714312D

 60 63  0     1  0  0  0  0  0999 V2000
   12.8498    3.6381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0229   -1.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4896    2.3769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886    2.9982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -2.0905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -0.0905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.9022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -3.6381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963    0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -1.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    0.2755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931   -0.7245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270   -1.2245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393    0.5803    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610   -0.7245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229   -0.2245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229   -1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -1.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5018    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980   -0.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6883   -1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767   -1.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -0.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490    0.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3611   -2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522   -2.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    1.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3731    1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478   -3.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6460   -3.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -3.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 39  1  0  0  0  0
  4 36  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 37  1  0  0  0  0
  8 39  1  0  0  0  0
  9 39  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 23  1  0  0  0  0
 11 34  1  0  0  0  0
 12 32  2  0  0  0  0
 13 35  1  0  0  0  0
 13 38  1  0  0  0  0
 14 34  2  0  0  0  0
 15 38  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 30 58  1  0  0  0  0
 31 35  2  0  0  0  0
 31 59  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 34 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91698877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OcAGAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGwIAAAAADxagmBIyDoAABACIAiDSCAACCAAgIAAIiAAGCYhNJiKEMRqCOiCkwBEKqAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3,17-bis[(2-chloro-2,2-difluoro-acetyl)oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2-chloro-2,2-difluoro-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-2,2-difluoroacetic acid [3,17-bis(2-chloro-2,2-difluoro-1-oxoethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[3,17-bis[(2-chloro-2,2-difluoroacetyl)oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2-chloro-2,2-difluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3,17-bis[[2-chloranyl-2,2-bis(fluoranyl)ethanoyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2-chloranyl-2,2-bis(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-2,2-difluoro-acetic acid [3,17-bis[(2-chloro-2,2-difluoro-acetyl)oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21Cl3F6O6/c1-21-7-6-13-12-5-3-11(37-18(34)22(25,28)29)8-10(12)2-4-14(13)15(21)9-16(38-19(35)23(26,30)31)17(21)39-20(36)24(27,32)33/h3,5,8,13-17H,2,4,6-7,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZZFBZWBPPMZMCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.8

> <PUBCHEM_EXACT_MASS>
624.031

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21Cl3F6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
625.766

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC(=O)C(F)(F)Cl)OC(=O)C(F)(F)Cl)CCC4=C3C=CC(=C4)OC(=O)C(F)(F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2OC(=O)C(F)(F)Cl)OC(=O)C(F)(F)Cl)CCC4=C3C=CC(=C4)OC(=O)C(F)(F)Cl

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
624.031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  10  3
23  11  3
16  26  3
17  21  3
18  25  3
20  24  3
27  29  8
27  30  8
29  31  8
30  33  8
31  35  8
33  35  8

$$$$
91695127
  -OEChem-03101714312D

 60 63  0     1  0  0  0  0  0999 V2000
   12.8498    3.6381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4896    2.3769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886    2.9982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0229   -1.0905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -2.0905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -0.0905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.9022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -3.6381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963    0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -1.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    0.2755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931   -0.7245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270   -1.2245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393    0.5803    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610   -0.7245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229   -0.2245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229   -1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -1.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5018    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980   -0.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6883   -1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767   -1.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -0.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490    0.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3611   -2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522   -2.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    1.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3731    1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478   -3.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6460   -3.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -3.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  1  0  0  0  0
  9 39  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 23  1  0  0  0  0
 11 34  1  0  0  0  0
 12 32  2  0  0  0  0
 13 35  1  0  0  0  0
 13 38  1  0  0  0  0
 14 34  2  0  0  0  0
 15 38  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 30 58  1  0  0  0  0
 31 35  2  0  0  0  0
 31 59  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 34 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91695127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OcAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGwAAAAAADxSgmBIyDoAABACIAiDSCAACCAAgIAAIiAAGCIgNJiKEMRqCOiCkwBEKqAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[13-methyl-3,17-bis[(2,2,2-trifluoroacetyl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid [13-methyl-3,17-bis(2,2,2-trifluoro-1-oxoethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[13-methyl-3,17-bis[(2,2,2-trifluoroacetyl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[13-methyl-3,17-bis[2,2,2-tris(fluoranyl)ethanoyloxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid [13-methyl-3,17-bis[(2,2,2-trifluoroacetyl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F9O6/c1-21-7-6-13-12-5-3-11(37-18(34)22(25,26)27)8-10(12)2-4-14(13)15(21)9-16(38-19(35)23(28,29)30)17(21)39-20(36)24(31,32)33/h3,5,8,13-17H,2,4,6-7,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WWJXNFAAIBBBGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.1

> <PUBCHEM_EXACT_MASS>
576.119

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F9O6

> <PUBCHEM_MOLECULAR_WEIGHT>
576.412

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)CCC4=C3C=CC(=C4)OC(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)CCC4=C3C=CC(=C4)OC(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  10  3
23  11  3
16  26  3
17  21  3
18  25  3
20  24  3
27  29  8
27  30  8
29  31  8
30  33  8
31  35  8
33  35  8

$$$$
91692097
  -OEChem-03101714312D

 60 63  0     1  0  0  0  0  0999 V2000
   10.3820    1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550   -0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550   -1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.3431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.6569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -1.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713    0.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.6569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1550   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1550   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -0.7092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    0.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -3.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -3.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -3.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -0.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2605    2.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0818    2.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1550   -1.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7750   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1550   -0.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 23  1  0  0  0  0
 14  2  1  1  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  1  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  6  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91692097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAAAAAADxSgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCIgNJiKEMRqCOiCkwBEKqAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16S,17R)-3,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,13S,14S,16S,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16S,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16S,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,13S,14S,16S,17R)-3,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30O6/c1-13(25)28-17-6-8-18-16(11-17)5-7-20-19(18)9-10-24(4)21(20)12-22(29-14(2)26)23(24)30-15(3)27/h6,8,11,19-23H,5,7,9-10,12H2,1-4H3/t19-,20-,21+,22+,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DKZPDNPWKHTWCC-PPOWDTIZSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
414.204

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
414.498

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)C)C)C=CC(=C4)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
11  34  6
18  20  8
18  21  8
14  2  5
20  22  8
21  24  8
22  26  8
24  26  8
7  17  5
8  31  6
9  32  5

$$$$
76973777
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.4723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    0.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.5506    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.0130    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
 11  2  1  1  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  ISO  2  43   2  44   2
M  END
> <PUBCHEM_COMPOUND_CID>
76973777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16S,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16S,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16S,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16S,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16S,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1/i3D,8D

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-FMPUZFRRSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
290.185

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
290.399

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)O)C)C(=C1O)[2H]

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.185

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  5
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
75412544
  -OEChem-03101714312D

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    6.7602    5.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9158    5.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254    3.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0934    3.1046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0972    2.1046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2331    1.6012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4309    4.5738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3613    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3652    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575    4.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -4.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610    2.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    2.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    1.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516    5.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    3.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952    3.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3631    4.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    4.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554    1.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6212    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114    2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    4.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    4.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    3.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2370   -0.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    0.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505    5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    5.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  2  1  1  0  0  0
  2 53  1  0  0  0  0
 18  3  1  6  0  0  0
  3 54  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
  6 63  1  0  0  0  0
 31  7  1  1  0  0  0
  7 64  1  0  0  0  0
 32  8  1  6  0  0  0
  8 65  1  0  0  0  0
  9 34  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  1  0  0  0
 33 62  1  0  0  0  0
M  CHG  2   1   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
75412544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PCAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgdNjaEMR6ieCCl4BEPqAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S,3S,4S,5R)-6-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S,3S,4S,5R)-6-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;(2S,3S,4S,5R)-6-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S,3S,4S,5R)-6-[[(13S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S,3S,4S,5R)-6-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);/q;+1/p-1/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23?,24+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
FLBRXKAJFFYOFP-ARENXQKVSA-M

> <PUBCHEM_EXACT_MASS>
486.187

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31NaO9

> <PUBCHEM_MOLECULAR_WEIGHT>
486.493

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)[O-])O)O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
1  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
12  17  3
13  20  3
14  19  3
15  2  5
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
18  3  6
33  34  5
29  4  3
30  6  6
31  7  5
32  8  6

$$$$
71316490
  -OEChem-03101714312D

 57 57  0     1  0  0  0  0  0999 V2000
   12.2246    1.8589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0190   -0.9686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    3.0156    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5190   -1.8346    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1449    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.2461    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -0.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    2.0651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0184    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4308    0.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5190   -1.8346    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8851   -0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530   -1.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -3.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.6026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -1.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572   -0.6026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8008    0.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    0.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -3.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -3.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  2  0  0  0  0
 22  7  1  1  0  0  0
 26  8  1  6  0  0  0
 12 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 29  1  1  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  6  0  0  0
 21 23  1  0  0  0  0
 21 28  1  0  0  0  0
 21 38  1  1  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 23 40  1  6  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 55  1  0  0  0  0
 34 36  2  0  0  0  0
 34 56  1  0  0  0  0
 35 36  1  0  0  0  0
 35 57  1  0  0  0  0
M  CHG  6   4   1   5   1   6   1   9  -1  13  -1  16  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71316490

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PDBgAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAAAAAADxSgmAIyBoAAAACAAiBCADACAAAgIAAIiAAGCIgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
trisodium;[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfato-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O12S3.3Na/c1-18-7-6-13-12-5-3-11(28-31(19,20)21)8-10(12)2-4-14(13)15(18)9-16(29-32(22,23)24)17(18)30-33(25,26)27;;;/h3,5,8,13-17H,2,4,6-7,9H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t13-,14-,15+,16-,17+,18+;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ACUPNXAJMLSZES-NXOIHXQRSA-K

> <PUBCHEM_EXACT_MASS>
593.989

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21Na3O12S3

> <PUBCHEM_MOLECULAR_WEIGHT>
594.503

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OS(=O)(=O)[O-])OS(=O)(=O)[O-])CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
224

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
593.989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  29  5
20  37  6
21  38  5
23  40  6
30  32  8
30  33  8
32  34  8
33  35  8
34  36  8
35  36  8
22  7  5
26  8  6

$$$$
71316489
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.6851    1.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.7048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.2952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    1.6899    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.7701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.7701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213    2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
 11  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  ISO  1  25   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-17-deuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-17-deuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-17-deuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-17-deuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-17-deuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i17D

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-JATCHCLRSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
289.179

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
289.393

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.179

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
71316488
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.6851    1.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.1052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.4099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    1.9999    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213    2.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    0.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.6130    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.0494    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
 11  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  ISO  3  25   2  43   2  44   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3D,8D,17D

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-GQLOBORWSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
291.191

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
291.405

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@]4([2H])O)O)C)C(=C1O)[2H]

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
71316354
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    0.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060    1.9109    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950   -1.9627    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.6988   -1.4222    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -2.4952    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -2.4929    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 40  1  0  0  0  0
 11  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  ISO  5  31   2  33   2  34   2  38   2  39   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,13S,14S,16R,17S)-6,6,7,7,11-pentadeuterio-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,13S,14S,16R,17S)-6,6,7,7,11-pentadeuterio-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8S,9S,13S,14S,16R,17S)-6,6,7,7,11-pentadeuterio-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,13S,14S,16R,17S)-6,6,7,7,11-pentadeuterio-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,13S,14S,16R,17S)-6,6,7,7,11-pentadeuterio-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1/i2D2,4D2,6D/t6?,13-,14-,15+,16-,17-,18+

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-CLYRZZMGSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
293.204

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
293.418

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1C[C@]2([C@@H](C[C@H]([C@H]2O)O)[C@H]3[C@H]1C4=C(C=C(C=C4)O)C(C3([2H])[2H])([2H])[2H])C

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
12  31  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
71316353
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.6851    1.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2677    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.1052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.4099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    1.9999    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845   -0.7896    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.3773   -0.5631    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.9602    0.9696    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213    2.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8341    0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.6130    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.0494    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
 11  2  1  1  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  ISO  6  25   2  28   2  29   2  30   2  43   2  44   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16S,17R)-2,4,15,15,16,17-hexadeuterio-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16S,17R)-2,4,15,15,16,17-hexadeuterio-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16S,17R)-2,4,15,15,16,17-hexadeuterio-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16S,17R)-2,4,15,15,16,17-hexadeuterio-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16S,17R)-2,4,15,15,16,17-hexadeuterio-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1/i3D,8D,9D2,16D,17D

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-BRKOECIYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
294.21

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.424

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C([C@]([C@]4([2H])O)([2H])O)([2H])[2H])C)C(=C1O)[2H]

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.21

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  5
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
71314332
  -OEChem-03101714312D

 72 76  0     1  0  0  0  0  0999 V2000
   12.1179    2.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908   -0.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610    0.5796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950    0.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290    0.5796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8072    1.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8072    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950    2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908    1.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442    0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8908    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908    1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -0.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    1.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -0.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -1.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -0.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -1.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246    2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    1.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8908   -0.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5108    0.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8908    0.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2708   -0.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908   -1.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5108   -0.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5108    1.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908    1.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2708    1.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 53  1  0  0  0  0
 12  2  1  6  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 35  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 37  1  6  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 54  1  0  0  0  0
 20 23  2  0  0  0  0
 20 55  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  2  0  0  0  0
 31 69  1  0  0  0  0
 32 34  2  0  0  0  0
 32 70  1  0  0  0  0
 33 34  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71314332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBQAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgNNiKEMRqCeCCkwBELqAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-3-benzyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid [(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-17-oxidanyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid [(8R,9S,13S,14S,16R,17R)-3-benzoxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H38O4/c1-29(2,3)28(32)34-26-17-25-24-12-10-20-16-21(33-18-19-8-6-5-7-9-19)11-13-22(20)23(24)14-15-30(25,4)27(26)31/h5-9,11,13,16,23-27,31H,10,12,14-15,17-18H2,1-4H3/t23-,24-,25+,26-,27+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZDHUVEBDDUKBEE-KQGBTYNFSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
462.277

> <PUBCHEM_MOLECULAR_FORMULA>
C30H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
462.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC(=O)C(C)(C)C)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)OC(=O)C(C)(C)C)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
16  18  8
16  19  8
18  20  8
19  22  8
12  2  6
20  23  8
22  23  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
5  15  5
6  35  6
7  36  5
8  37  6

$$$$
71313815
  -OEChem-03101714312D

 58 62  0     1  0  0  0  0  0999 V2000
   12.6173    2.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.5172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610    0.5172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950    0.0172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290    0.5172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8072    1.8220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908    1.0172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -0.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    0.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6167    2.4120    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.3935    2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -0.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    0.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    2.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -1.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -0.9088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    2.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -2.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -2.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5535    3.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7008    0.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    1.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -2.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -3.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 47  1  0  0  0  0
 11  2  1  6  0  0  0
  2 48  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  6  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  ISO  1  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
71313815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBQAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCeCCkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-3-benzyloxy-17-deuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-17-deuterio-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-17-deuterio-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-17-deuterio-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-3-benzoxy-17-deuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3/t20-,21-,22+,23-,24+,25+/m1/s1/i24D

> <PUBCHEM_IUPAC_INCHIKEY>
GDUPBUZZJUIEDX-HFDWBIECSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
379.226

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
379.518

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OCC5=CC=CC=C5)C)O)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  14  5
5  29  6
6  30  5
7  31  6

$$$$
71311007
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.4723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9306    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.3032    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.3881    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    0.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
 11  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  ISO  3  19  13  20  13  21  13
M  END
> <PUBCHEM_COMPOUND_CID>
71311007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3+1,8+1,11+1

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-FDFADMNFSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
291.183

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
291.364

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=[13CH][13C](=[13CH]4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
59476912
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.4723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    0.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.5506    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.0130    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
 11  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  ISO  2  43   2  44   2
M  END
> <PUBCHEM_COMPOUND_CID>
59476912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3D,8D

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-JOFMCETISA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
290.185

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
290.399

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C)C(=C1O)[2H]

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.185

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
57357892
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.4311    5.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    5.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    3.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7643    3.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7681    2.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9040    1.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1018    4.5738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0322    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0361    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    4.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    5.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    3.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    3.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340    4.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    4.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    4.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    4.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    3.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079   -0.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017    0.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2068    5.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 52  1  0  0  0  0
 17  2  1  6  0  0  0
  2 53  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
 29  5  1  6  0  0  0
  5 62  1  0  0  0  0
 30  6  1  1  0  0  0
  6 63  1  0  0  0  0
 31  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  6  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  6  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 36  1  6  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  1  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57357892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgdNjaEMR6ieCCl4BEPqAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-6-[[(8S,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-6-[[(8S,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-6-[[(8S,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-6-[[(8S,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-6-[[(8S,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14+,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UZKIAJMSMKLBQE-TVWVXIMZSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  20  5
11  34  6
12  35  6
13  36  6
17  2  6
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
28  3  3
32  33  5
29  5  6
30  6  5
31  7  6

$$$$
54281737
  -OEChem-03101714312D

 56 59  0     1  0  0  0  0  0999 V2000
   13.5163    2.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7892    0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -2.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594    0.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934   -0.1721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5273    0.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2056    1.6327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2056    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7892    0.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5273    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    2.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493   -0.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -0.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634    0.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7681    2.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    2.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    2.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -0.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430   -0.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0709    0.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    1.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168    1.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -1.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -1.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    2.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    2.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    2.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1141   -2.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -2.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229    2.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0992    0.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024    1.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763   -2.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093    0.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -2.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -2.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 47  1  0  0  0  0
 14  2  1  6  0  0  0
  2 48  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  2  0  0  0  0
  5 28  1  0  0  0  0
  5 56  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  1  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  6  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54281737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgNNjKEMRqCeiCkwBEJqAfD4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28O6/c1-22-9-8-15-14-5-3-13(28-20(26)7-6-19(24)25)10-12(14)2-4-16(15)17(22)11-18(23)21(22)27/h3,5,10,15-18,21,23,27H,2,4,6-9,11H2,1H3,(H,24,25)/t15-,16-,17+,18-,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RRGGODVYWMYRLA-TZVXGSHHSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
388.189

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
388.46

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC(=O)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC(=O)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  31  6
18  20  8
18  21  8
14  2  6
20  22  8
21  23  8
22  24  8
23  24  8
7  17  5
8  29  6
9  30  5

$$$$
53480453
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.8671   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8498    4.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    0.1584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3611    1.1090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0290    1.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.4252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0075    1.6470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3671    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.1584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3181    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    3.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7712    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1174    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5082    2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1791    3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    1.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    2.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    1.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1767   -0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -0.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    0.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026    3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    2.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751   -1.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096    4.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9524    1.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225    4.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1133    2.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4560    4.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
 24  1  1  6  0  0  0
 17  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 24  1  0  0  0  0
  3 31  1  0  0  0  0
 27  4  1  6  0  0  0
  4 61  1  0  0  0  0
 29  5  1  1  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
 32  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  6  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  1  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  6  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZGFLAQOJPXVRV-JRSYHJKYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC4C(C(C(C(O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
24  1  6
10  20  5
11  34  6
12  35  5
14  37  6
17  2  6
21  23  8
21  25  8
23  26  8
25  28  8
26  30  8
28  30  8
31  33  5
27  4  6
29  5  5
32  7  6

$$$$
52950269
  -OEChem-03101714312D

 81 84  0     1  0  0  0  0  0999 V2000
   11.3567    1.9480    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.1511   -0.8795    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0624    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6511   -0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.4866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -0.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -1.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675    0.7913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892    0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5629    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0171   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -1.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    0.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -0.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9328    0.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5013    1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -3.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -3.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -0.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    0.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6907    0.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1695    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571    3.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226    3.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5438    2.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630    1.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418    2.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073    2.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1142   -2.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9611   -2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1880   -1.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3271   -0.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541   -0.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9751   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7481   -1.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951   -1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7071    0.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -3.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -3.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -0.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 10  4  1  1  0  0  0
 14  5  1  6  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  1  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  6  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 27  2  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 72  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 73  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52950269

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAwAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGhAAAEAADxSgmAJyBoAAAAGAAiBCAAACAAAgIAAIiAAGCIgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O3Si3/c1-27-16-15-22-21-14-12-20(28-31(2,3)4)17-19(21)11-13-23(22)24(27)18-25(29-32(5,6)7)26(27)30-33(8,9)10/h12,14,17,22-26H,11,13,15-16,18H2,1-10H3/t22-,23-,24+,25-,26+,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MCKRDIGCTGOZEH-PJZCFIFPSA-N

> <PUBCHEM_EXACT_MASS>
504.291

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
504.933

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  39  6
18  20  8
18  21  8
20  22  8
21  23  8
22  27  8
23  27  8
10  4  5
14  5  6
7  17  5
8  34  6
9  35  5

$$$$
46781513
  -OEChem-03101714312D

 75 78  0     1  0  0  0  0  0999 V2000
   17.1990    3.1112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0142    3.8835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4267    1.9265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2472   -3.8835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.6133   -2.5175    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8812   -3.5175    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.8225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.0943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9528    1.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7472   -1.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -2.4684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743    1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2472   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9313    1.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2472   -2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1590    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6133   -0.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8812   -1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -1.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174    0.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7174   -0.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8514   -1.4194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6636    0.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9854   -0.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6636   -1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8514    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2472   -0.4194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9854    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8674   -2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754   -1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9694   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485   -0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319   -3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2420    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2472   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2205    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7472   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073   -1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5907   -1.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2761    0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7215   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4126   -1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2010   -1.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    1.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4528    1.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289   -0.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    0.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3748   -0.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0855   -3.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4766   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3374    1.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174    1.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0974    1.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5721   -3.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704   -3.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343   -3.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2214    3.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6281    2.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298   -1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1396   -1.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -2.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -2.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 45  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 46  1  0  0  0  0
  6 46  1  0  0  0  0
  7 48  1  0  0  0  0
  8 48  1  0  0  0  0
  9 48  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 12 24  2  0  0  0  0
 28 13  1  1  0  0  0
 32 14  1  6  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 21 42  1  0  0  0  0
 22 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 31  1  0  0  0  0
 25 35  1  1  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 49  1  6  0  0  0
 27 29  1  0  0  0  0
 27 34  1  0  0  0  0
 27 50  1  1  0  0  0
 28 32  1  0  0  0  0
 28 51  1  0  0  0  0
 29 33  1  0  0  0  0
 29 36  1  0  0  0  0
 29 52  1  6  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 37  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 67  1  0  0  0  0
 40 42  2  0  0  0  0
 40 68  1  0  0  0  0
 41 42  1  0  0  0  0
 41 69  1  0  0  0  0
 43 45  1  0  0  0  0
 43 70  1  0  0  0  0
 43 71  1  0  0  0  0
 44 46  1  0  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 47 48  1  0  0  0  0
 47 74  1  0  0  0  0
 47 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46781513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PABngAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgIAAAAADxagmIIyBoAAAACAAiBCADACAAAgIAAIiAAGCYgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(2,2,2-trichloroethoxysulfonyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroethyl sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(2,2,2-trichloroethoxysulfonyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroethyl ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(2,2,2-trichloroethoxysulfonyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroethyl sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis[2,2,2-tris(chloranyl)ethoxysulfonyloxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-tris(chloranyl)ethyl sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(2,2,2-trichloroethoxysulfonyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27Cl9O12S3/c1-21-7-6-16-15-5-3-14(43-46(34,35)40-10-22(25,26)27)8-13(15)2-4-17(16)18(21)9-19(44-47(36,37)41-11-23(28,29)30)20(21)45-48(38,39)42-12-24(31,32)33/h3,5,8,16-20H,2,4,6-7,9-12H2,1H3/t16-,17-,18+,19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TULLKSWMYULXJI-YQPXSLGVSA-N

> <PUBCHEM_XLOGP3>
8.3

> <PUBCHEM_EXACT_MASS>
921.78

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27Cl9O12S3

> <PUBCHEM_MOLECULAR_WEIGHT>
922.698

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OS(=O)(=O)OCC(Cl)(Cl)Cl)OS(=O)(=O)OCC(Cl)(Cl)Cl)CCC4=C3C=CC(=C4)OS(=O)(=O)OCC(Cl)(Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OS(=O)(=O)OCC(Cl)(Cl)Cl)OS(=O)(=O)OCC(Cl)(Cl)Cl)CCC4=C3C=CC(=C4)OS(=O)(=O)OCC(Cl)(Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
917.786

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  13  5
32  14  6
25  35  5
26  49  6
27  50  5
29  52  6
36  38  8
36  39  8
38  40  8
39  41  8
40  42  8
41  42  8

$$$$
46781512
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.6851    1.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1052    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.1052    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    1.4099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6052    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -0.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337    0.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    1.9999    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213    2.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    0.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.6130    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.0494    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
  2 11  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  ISO  3  25   2  43   2  44   2
M  END
> <PUBCHEM_COMPOUND_CID>
46781512

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,13S,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,13S,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,13S,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,13S,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,13S,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14-,15?,16?,17+,18+/m1/s1/i3D,8D,17D

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-JFORYDAQSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
291.191

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
291.405

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=CC2=C(CC[C@@H]3C2CC[C@]4(C3CC([C@]4([2H])O)O)C)C(=C1O)[2H]

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  3
20  21  8
4  14  5
5  10  3
6  23  5
7  12  3

$$$$
44358113
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 40  1  0  0  0  0
 11  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44358113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(13S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(13S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(13S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(13S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17-,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-MAHASAQBSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
288.173

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  22  3
6  23  3
7  24  3

$$$$
25203428
  -OEChem-03101714312D

 63 67  0     1  0  0  0  0  0999 V2000
   12.9634   -2.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2431   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7317    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7114   -1.3414    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7153   -0.3414    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8512    0.1619    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9832   -0.3347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6564   -1.6498    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8435   -1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6626   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2432   -0.8473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9794   -1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076   -2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9753    1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2003    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7832    0.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    0.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4475   -0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686   -1.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4431   -2.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2402   -2.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2012    0.2668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4138    0.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227   -1.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692   -1.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651   -1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4799    1.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915    1.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0876   -2.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052   -2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3275   -2.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3780    2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    2.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5696   -2.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5552   -0.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   -1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1426    2.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 51  1  0  0  0  0
  2 16  1  0  0  0  0
  2 52  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
  7 32  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25203428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgdNjaEMR6ieCCl4BEPqAfK6PwPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4-dihydroxy-tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4-dihydroxy-2-oxanecarboxylate

> <PUBCHEM_IUPAC_NAME>
6-[(16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4-bis(oxidanyl)oxane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4-dihydroxy-tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O8/c1-24-7-6-14-13-5-3-12(31-19-10-17(25)20(27)21(32-19)23(29)30)8-11(13)2-4-15(14)16(24)9-18(26)22(24)28/h3,5,8,14-22,25-28H,2,4,6-7,9-10H2,1H3,(H,29,30)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
LPORNVIOWAWYPL-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
447.202

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31O8-

> <PUBCHEM_MOLECULAR_WEIGHT>
447.504

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5CC(C(C(O5)C(=O)[O-])O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5CC(C(C(O5)C(=O)[O-])O)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.202

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  3
10  15  3
11  18  3
12  17  3
16  2  3
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
27  3  3
31  32  3
29  5  3
30  6  3
9  19  3

$$$$
22211884
  -OEChem-03101714312D

 81 84  0     1  0  0  0  0  0999 V2000
   11.3567    1.9480    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.1511   -0.8795    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0624    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6511   -0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.4866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -0.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -1.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675    0.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892    0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5629    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0171   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -1.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    0.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -0.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9328    0.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -3.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -3.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -0.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    0.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6907    0.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1695    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571    3.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226    3.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5438    2.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630    1.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418    2.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073    2.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1142   -2.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9611   -2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1880   -1.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3271   -0.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541   -0.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9751   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7481   -1.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951   -1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7071    0.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -3.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -3.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -0.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 10  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  1  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  6  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 27  2  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 72  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 73  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22211884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAwAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGhAAAEAADxSgmAJyBoAAAAGAAiBCAAACAAAgIAAIiAAGCIgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimethyl-[[(8R,9S,13S,14S,16R,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O3Si3/c1-27-16-15-22-21-14-12-20(28-31(2,3)4)17-19(21)11-13-23(22)24(27)18-25(29-32(5,6)7)26(27)30-33(8,9)10/h12,14,17,22-26H,11,13,15-16,18H2,1-10H3/t22-,23-,24+,25-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MCKRDIGCTGOZEH-RCBCQLALSA-N

> <PUBCHEM_EXACT_MASS>
504.291

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
504.933

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  39  6
18  20  8
18  21  8
20  22  8
21  23  8
22  27  8
23  27  8
10  4  6
14  5  6
7  17  5
8  34  6
9  35  5

$$$$
21252247
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 40  1  0  0  0  0
 11  2  1  1  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21252247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-LMMHAMTPSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
288.173

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  5
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
21126672
  -OEChem-03101714312D

 48 51  0     1  0  0  0  0  0999 V2000
    9.1857    2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    1.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.2532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394    1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    2.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    2.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    1.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 43  1  0  0  0  0
 11  2  1  6  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 48  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  1  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  6  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21126672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-2-19-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(19)10-17(21)18(19)22/h4,6,9,14-18,20-22H,2-3,5,7-8,10H2,1H3/t14-,15-,16+,17-,18+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KMVJBESLNMZCAQ-QKDSSNGWSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
302.188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
15  17  8
15  19  8
17  20  8
19  21  8
11  2  6
20  22  8
21  22  8
4  13  5
5  23  6
6  24  5
8  26  6

$$$$
21121304
  -OEChem-03101714312D

 47 50  0     1  0  0  0  0  0999 V2000
    8.5677    2.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -2.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2787   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195   -2.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -3.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973    3.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 41  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  1  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  3  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21121304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAAD1SgmAIyBoAAAgDAGiBCAAgCAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAfAwPAPoAABAAAQAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17-18,21-23H,6-9,11H2,2H3/t14-,15-,17+,18?,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XFBUZQAUNLRYCT-TXFRKKNYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
312.173

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.409

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C#C)O)CC(C4=C3C=CC(=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC(C4=C3C=CC(=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  19  8
17  20  8
19  21  8
16  2  3
20  22  8
21  22  8
4  14  5
5  24  6
6  25  5
7  26  6

$$$$
20844695
  -OEChem-03101714312D

 52 55  0     1  0  0  0  0  0999 V2000
    9.1857    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    2.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283   -4.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -1.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.9937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    3.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.9937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    3.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    2.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    3.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    3.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    3.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    4.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    3.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -0.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    0.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    1.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    2.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    1.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467   -3.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -4.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 44  1  0  0  0  0
 15  2  1  6  0  0  0
  2 45  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  1  0  0  0  0
  5 52  1  0  0  0  0
  6 27  2  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  1  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  6  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20844695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAHgAECAAADxyhmAIyDoAQAgCoAyDyCAICAAAgIAAIiAB2CJgJNqKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-[(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-[(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(E)-[(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(oxidanyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-[(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6,12-13,15,17,19,22-23,26H,4-5,7-9H2,1H3,(H,24,25)/b21-16+/t12-,13-,15+,17-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HXNCOPXZMVYOSZ-WJHISOIHSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
375.168

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
375.421

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)C/C(=N\OCC(=O)O)/C4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
23

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  29  5
12  31  6
19  21  8
19  22  8
15  2  6
21  23  8
22  24  8
23  25  8
24  25  8
8  17  5
9  28  6

$$$$
16219324
  -OEChem-03101714312D

 50 52  0     1  0  0  0  0  0999 V2000
    1.4022    1.1692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    7.3817    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    8.9163    4.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1892    3.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    3.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6594    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7934    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9273    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6056    4.0229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7934    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    3.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9273    3.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    4.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709    2.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    4.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    3.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    5.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5230    5.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4992    2.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    3.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
 13  3  1  1  0  0  0
  3 45  1  0  0  0  0
 16  4  1  6  0  0  0
  4 46  1  0  0  0  0
  5 26  1  0  0  0  0
  6 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  1  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  6  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
16219324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAoCAAiBCADACAAAgIAAIiAAGCIgJNiKAERKAcAAkwBEJiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;sodium

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;sulfuric acid [(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;sodium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;sodium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;sulfuric acid [(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O6S.Na/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20;/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23);/t13-,14-,15+,16-,17+,18+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BLGSOFPPUCPLHF-OBXBXFETSA-N

> <PUBCHEM_EXACT_MASS>
391.119

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24NaO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.434

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  6
11  28  5
12  29  6
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
13  3  5
16  4  6
9  19  5

$$$$
16219323
  -OEChem-03101714312D

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   10.1182    5.6302    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    4.8671    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   11.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    5.8398    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3671    5.8398    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8671    6.7058    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0623    4.8936    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3671    7.5719    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6718    4.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    6.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3671    7.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    6.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    5.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    8.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363    7.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155    8.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4652    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8378   10.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227   10.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    5.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    6.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    5.3311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    8.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    4.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    5.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    7.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    6.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    4.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    8.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    7.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931    6.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    6.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    6.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    5.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    5.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092    7.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123    7.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    4.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    9.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    9.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   10.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   11.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 53  1  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
  5 28  1  0  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
  7 31  1  0  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 34  1  0  0  0  0
  9 66  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
16219323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PCAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;sodium

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;sodium

> <PUBCHEM_IUPAC_NAME>
6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sodium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;sodium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;sodium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);

> <PUBCHEM_IUPAC_INCHIKEY>
OSYPVDZAIVGZEQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
487.194

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32NaO9

> <PUBCHEM_MOLECULAR_WEIGHT>
487.501

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  3
12  16  3
13  20  3
15  19  3
18  2  3
26  2  3
22  24  8
22  25  8
24  27  8
25  29  8
27  30  8
29  30  8
14  3  3
32  34  3
28  5  3
31  7  3
33  8  3

$$$$
16219315
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 40  1  0  0  0  0
 11  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17-,18?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-CKMBUZLOSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
288.173

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  3
5  22  3
6  23  3
7  24  3

$$$$
16219311
  -OEChem-03101714312D

 51 54  0     1  0  0  0  0  0999 V2000
   11.7842    2.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0572    0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -2.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273    1.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5273    0.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6613   -0.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7953    0.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4736    1.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6613    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4736    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572    0.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7953    1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273    2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793   -1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6173   -0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314    0.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0861    1.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2628    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225   -0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109   -0.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832    1.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847    1.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8954   -1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2865   -1.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473    2.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273    2.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073    2.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820   -2.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -2.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909    2.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3672    0.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704    1.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442   -2.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    0.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -0.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 44  1  0  0  0  0
 13  2  1  6  0  0  0
  2 45  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 51  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  1  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  6  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAICCAAgIAAIiABGCIgNNiKEMR6CeCCkwBELqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O5/c1-20-7-6-14-13-5-3-12(25-10-18(22)23)8-11(13)2-4-15(14)16(20)9-17(21)19(20)24/h3,5,8,14-17,19,21,24H,2,4,6-7,9-10H2,1H3,(H,22,23)/t14-,15-,16+,17-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SZBWYTRVLQFZGU-UQZPWQSVSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
346.178

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
346.423

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
17  19  8
17  20  8
19  21  8
13  2  6
20  22  8
21  23  8
22  23  8
6  16  5
7  26  6
8  27  5
9  28  6

$$$$
16219307
  -OEChem-03101714312D

 66 69  0     1  0  0  0  0  0999 V2000
    9.3346    5.6515    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    4.4311   11.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   11.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    9.5069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7643    9.0102    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7681    8.0102    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9040    7.5069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1018   10.4795    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0322    9.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    9.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   10.5864    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0361    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801    7.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   10.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921    6.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    4.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    4.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    8.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    8.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    7.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   11.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    8.8935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661    9.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340    9.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   10.5566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    8.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    7.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    7.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824    8.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   10.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   10.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    9.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079    5.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    6.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   11.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2068   11.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    6.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    4.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    4.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 53  1  0  0  0  0
  3 18  1  0  0  0  0
  3 54  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  5 33  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
  7 31  1  0  0  0  0
  7 64  1  0  0  0  0
  8 32  1  0  0  0  0
  8 65  1  0  0  0  0
  9 34  1  0  0  0  0
  9 66  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
16219307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PCAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgdNjaEMR6ieCCl4BEPqAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;sodium

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;sodium

> <PUBCHEM_IUPAC_NAME>
6-[(16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;sodium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;sodium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;sodium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31);

> <PUBCHEM_IUPAC_INCHIKEY>
OMEVKFHIFIXRHB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
487.194

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32NaO9

> <PUBCHEM_MOLECULAR_WEIGHT>
487.501

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  3
12  17  3
13  20  3
14  19  3
15  2  3
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
18  3  3
33  34  3
29  4  3
30  6  3
31  7  3
32  8  3

$$$$
16100983
  -OEChem-03101714312D

 58 62  0     1  0  0  0  0  0999 V2000
   12.1179    2.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610    0.5796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950    0.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290    0.5796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8072    1.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950    2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908    1.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442    0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -0.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    1.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -0.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -1.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -0.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -1.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246    2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7008    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    1.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 47  1  0  0  0  0
 11  2  1  6  0  0  0
  2 48  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  6  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16100983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBQAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCeCCkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-3-benzyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-3-benzoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3/t20-,21-,22+,23-,24+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GDUPBUZZJUIEDX-RIQJQHKOSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
378.219

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
378.512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  14  5
5  29  6
6  30  5
7  31  6

$$$$
15125811
  -OEChem-03101714312D

 60 63  0     1  0  0  0  0  0999 V2000
   10.3820    1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550   -0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550   -1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.3431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.6569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -1.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713    0.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.6569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1550   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1550   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -0.7092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    0.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -3.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -3.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -3.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -0.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2605    2.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0818    2.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1550   -1.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7750   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1550   -0.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 23  1  0  0  0  0
 14  2  1  6  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  1  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  6  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15125811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAAAAAADxSgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCIgNJiKEMRqCOiCkwBEKqAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,13S,14S,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,13S,14S,16R,17R)-3,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30O6/c1-13(25)28-17-6-8-18-16(11-17)5-7-20-19(18)9-10-24(4)21(20)12-22(29-14(2)26)23(24)30-15(3)27/h6,8,11,19-23H,5,7,9-10,12H2,1-4H3/t19-,20-,21+,22-,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DKZPDNPWKHTWCC-YYTJJFCCSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
414.204

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
414.498

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)C)C)C=CC(=C4)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
11  34  6
18  20  8
18  21  8
14  2  6
20  22  8
21  24  8
22  26  8
24  26  8
7  17  5
8  31  6
9  32  5

$$$$
14626804
  -OEChem-03101714312D

 58 62  0     1  0  0  0  0  0999 V2000
   11.0954    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8385   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9725   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1065   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7848    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9725    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7848   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3684    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1065    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3473    1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3710    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5740    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5337   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3221   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7021    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6784   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -1.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -2.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -2.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 45  1  0  0  0  0
 11  2  1  6  0  0  0
  2 46  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  6  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14626804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCeCCkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-3-(cyclopentoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-3-(cyclopentoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ODYKCPYPRCJXLY-PZORDLPLSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
356.235

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.506

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC5CCCC5

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  27  6
6  28  5
7  29  6

$$$$
14016192
  -OEChem-03101714312D

 55 58  0     1  0  0  0  0  0999 V2000
    9.1857    1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.3431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.6569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.6569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.7092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -3.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642    2.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6675    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856    2.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586   -1.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5786   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586   -0.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 22  1  0  0  0  0
 13  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  1  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  6  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14016192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAgIAAIiAAGCIgJJiKCERKCcAAkwBEKmAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-17-acetoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,13S,14S,16R,17R)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-17-acetyloxy-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,13S,14S,16R,17R)-17-acetoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28O5/c1-12(23)26-20-11-19-18-6-4-14-10-15(25)5-7-16(14)17(18)8-9-22(19,3)21(20)27-13(2)24/h5,7,10,17-21,25H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OSRHRAOBVGHGFZ-BTOHRNCKSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
372.194

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
372.461

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)C)C)C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  31  6
17  19  8
17  20  8
19  21  8
13  2  6
20  24  8
21  25  8
24  25  8
6  16  5
7  28  6
8  29  5

$$$$
13991347
  -OEChem-03101714312D

 47 50  0     1  0  0  0  0  0999 V2000
    8.5677    2.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -2.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.2681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.2319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.2681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    1.5728    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2787   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -0.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195   -2.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -3.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973    3.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 41  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  3  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13991347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAAD1SgmAIyBoAAAgDAGiBCAAgCAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAfAwPAPoAABAAAQAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_NAME>
17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17-18,21-23H,6-9,11H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XFBUZQAUNLRYCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
312.173

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.409

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C#C)O)CC(C4=C3C=CC(=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2(C#C)O)CC(C4=C3C=CC(=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  3
15  17  8
15  19  8
17  20  8
19  21  8
16  2  3
20  22  8
21  22  8
4  14  3
5  10  3
6  13  3
7  11  3

$$$$
13783826
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.8671   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    5.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3671   -0.0445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8671    0.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623   -0.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3671    1.6876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6718   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3671    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4652    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8378    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -0.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864    0.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -1.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -1.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    1.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    2.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    0.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890    0.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092    1.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    3.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    5.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 25  1  0  0  0  0
 13  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
 27  4  1  6  0  0  0
  4 61  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
 30  6  1  1  0  0  0
  6 63  1  0  0  0  0
 32  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  1  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  6  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  1  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 55  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13783826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQYGGFDZJFIDPU-SUPAOECSSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  5
25  1  3
10  20  6
11  34  5
12  35  6
14  37  5
13  2  6
21  23  8
21  24  8
23  26  8
24  28  8
26  29  8
28  29  8
31  33  5
27  4  6
30  6  5
32  7  6

$$$$
11876959
  -OEChem-03101714312D

 44 47  0     1  0  0  0  0  0999 V2000
    9.1857    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -2.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    1.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.8431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    0.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    1.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 39  1  0  0  0  0
 12  2  1  6  0  0  0
  2 40  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  1  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  6  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11876959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgJNjKCFRKAcQAkwBEJmYeK6PCPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(oxidanyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PYFIDTBVOMQKDC-XCYHEEQWSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
302.152

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
302.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CC(=O)C4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CC(=O)C4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.152

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
193

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
16  18  8
16  19  8
18  20  8
19  21  8
12  2  6
20  22  8
21  22  8
5  14  5
6  23  6
7  24  5
9  26  6

$$$$
11875272
  -OEChem-03101714312D

 52 55  0     1  0  0  0  0  0999 V2000
    9.1857    4.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    2.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -4.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924   -2.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -1.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.0024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    2.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.5024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    3.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    2.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    2.5024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    3.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    4.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244   -2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -3.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    1.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    2.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    1.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    1.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    2.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    4.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    4.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -0.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    0.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    1.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    2.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    1.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -3.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346   -2.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -4.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 44  1  0  0  0  0
 15  2  1  6  0  0  0
  2 45  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  1  0  0  0  0
  5 52  1  0  0  0  0
  6 27  2  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  1  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  6  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11875272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAHgAECAAADxyhmAIyDoAQAgCoAyDyCAICAAAgIAAIiAB2CJgJNqKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-[(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-[(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-[(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16,17-tris(oxidanyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-[(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6,12-13,15,17,19,22-23,26H,4-5,7-9H2,1H3,(H,24,25)/b21-16-/t12-,13-,15+,17-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HXNCOPXZMVYOSZ-BNBSGXFVSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
375.168

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
375.421

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)C/C(=N/OCC(=O)O)/C4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
23

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  29  5
12  31  6
19  21  8
19  22  8
15  2  6
21  23  8
22  24  8
23  25  8
24  25  8
8  17  5
9  28  6

$$$$
10471625
  -OEChem-03101714312D

 50 53  0     1  0  0  0  0  0999 V2000
    8.5677    1.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.8219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051    2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -3.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    2.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8074    2.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9416    3.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 42  1  0  0  0  0
 11  2  1  6  0  0  0
  2 43  1  0  0  0  0
  3 23  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  6  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10471625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAAD1SgmAIyBoAAAgDAEiBCAAgCAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PQPoAABAAAQAADAAAYAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O3/c1-3-9-21(24)19(23)12-18-17-6-4-13-11-14(22)5-7-15(13)16(17)8-10-20(18,21)2/h5,7,11,16-19,22-24H,4,6,8,10,12H2,1-2H3/t16-,17-,18+,19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WTIBYEJYZJKUAS-YQPXSLGVSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
326.188

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.436

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC#CC1(C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC#C[C@@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
15  17  8
15  19  8
17  20  8
19  21  8
11  2  6
20  23  8
21  23  8
4  14  5
5  25  6
6  26  5
8  27  6

$$$$
10335195
  -OEChem-03101714312D

 46 49  0     1  0  0  0  0  0999 V2000
    8.6524    2.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9253    0.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    1.1446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3955    0.1446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5294   -0.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6634    0.1446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3417    1.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5294    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    0.6446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6634    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -0.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -0.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    1.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   -0.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791   -0.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070    0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514    1.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    1.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -1.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    2.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7755    2.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -2.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -2.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590    2.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2353    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -2.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    0.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 41  1  0  0  0  0
 12  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4 22  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  6  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10335195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAAiAAGiIgJNiKCERKAcAEkwBEJmAeA4PAPoAABAAAQQADAAAYAACCAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,16,17-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,16,17-tetrol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,16,17-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,16,17-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,16,17-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O4/c1-18-5-4-10-11(13(18)8-16(21)17(18)22)3-2-9-6-14(19)15(20)7-12(9)10/h6-7,10-11,13,16-17,19-22H,2-5,8H2,1H3/t10-,11+,13-,16+,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZUGCDOZAVASBQT-SLVREZFOSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
304.167

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
304.386

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=CC(=C(C=C34)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=CC(=C(C=C34)O)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
178

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
16  18  8
16  19  8
18  20  8
19  21  8
12  2  6
20  22  8
21  22  8
5  15  5
6  23  6
7  24  5
8  25  6

$$$$
10066866
  -OEChem-03101714312D

 54 57  0     1  0  0  0  0  0999 V2000
    8.5677    1.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.8219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4586    0.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051    2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -0.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -3.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    2.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    2.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8074    2.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9416    3.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 43  1  0  0  0  0
 12  2  1  1  0  0  0
  2 22  1  0  0  0  0
 13  3  1  6  0  0  0
  3 44  1  0  0  0  0
  4 25  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  6  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  6  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  3  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10066866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAAD1SgmAIyBoAABgDAEiBCAAgCAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAfA4PwPoAABAAAQAADAAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-methoxy-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-methoxy-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-methoxy-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-methoxy-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-methoxy-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28O4/c1-4-9-22(25)19(24)11-17-16-7-5-13-10-14(23)6-8-15(13)20(16)18(26-3)12-21(17,22)2/h6,8,10,16-20,23-25H,5,7,11-12H2,1-3H3/t16-,17-,18-,19+,20+,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RBJRIZISQKLZSM-LRUMIOPTSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
356.199

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
356.462

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC#CC1(C(CC2C1(CC(C3C2CCC4=C3C=CC(=C4)O)OC)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC#C[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=C3C=CC(=C4)O)OC)C)O)O

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.199

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
16  18  8
16  20  8
18  21  8
12  2  5
20  23  8
21  25  8
23  25  8
13  3  6
5  15  5
6  27  6
7  28  5
9  29  6

$$$$
10021042
  -OEChem-03101714312D

 56 59  0     1  0  0  0  0  0999 V2000
    8.5677    1.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051    2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -0.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    1.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    0.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    2.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -3.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    2.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8074    2.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9416    3.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 45  1  0  0  0  0
 12  2  1  6  0  0  0
  2 46  1  0  0  0  0
  3 25  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  6  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  1  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  3  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10021042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAAD1SgmAIyBoAAAgDAEiBCAAgCAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PQPoAABAAAQAADAAAYAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-ethyl-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-ethyl-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-ethyl-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-ethyl-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,11S,13S,14S,16R,17S)-11-ethyl-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30O3/c1-4-10-23(26)20(25)12-19-18-8-6-15-11-16(24)7-9-17(15)21(18)14(5-2)13-22(19,23)3/h7,9,11,14,18-21,24-26H,5-6,8,12-13H2,1-3H3/t14-,18-,19-,20+,21+,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FWNPTFPKAIDNJE-WZRDEOCJSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
354.219

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.49

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC2(C(CC(C2(C#CC)O)O)C3C1C4=C(CC3)C=C(C=C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H]1C[C@]2([C@@H](C[C@H]([C@]2(C#CC)O)O)[C@H]3[C@H]1C4=C(CC3)C=C(C=C4)O)C

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  16  5
15  18  8
15  20  8
18  22  8
12  2  6
20  23  8
22  25  8
23  25  8
4  14  5
5  27  6
6  28  5
7  29  6

$$$$
9925903
  -OEChem-03101714312D

 43 46  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    1.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 38  1  0  0  0  0
  9  2  1  6  0  0  0
  2 39  1  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9925903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAEDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,13S,14S,16R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,13S,14S,16R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8S,13S,14S,16R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,13S,14S,16R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,13S,14S,16R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5-6,8,14-17,19-21H,2,4,7,9H2,1H3/t14-,15+,16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWHFPHWLYUMTGY-WKULXVSPSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
286.157

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
286.371

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC=C3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC=C3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.157

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
21

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
9  2  6
20  21  8
4  12  5
5  22  6
6  23  5

$$$$
9578266
  -OEChem-03101714312D

 52 55  0     1  0  0  0  0  0999 V2000
    9.1857    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    2.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283   -4.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -1.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.9937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    1.4937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    3.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.9937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    3.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    2.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    3.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    3.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    3.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    4.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    3.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -0.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    0.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    1.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    2.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    1.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467   -3.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -4.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 44  1  0  0  0  0
 15  2  1  6  0  0  0
  2 45  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  1  0  0  0  0
  5 52  1  0  0  0  0
  6 27  2  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9578266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAHgAECAAADxyhmAIyDoAQAgCoAyDyCAICAAAgIAAIiAB2CJgJNqKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-[(13S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-[(13S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(E)-[(13S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-[(13S,16R,17R)-13-methyl-3,16,17-tris(oxidanyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-[(13S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6,12-13,15,17,19,22-23,26H,4-5,7-9H2,1H3,(H,24,25)/b21-16+/t12?,13?,15?,17-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HXNCOPXZMVYOSZ-JKGSLRBVSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
375.168

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
375.421

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)C/C(=N\OCC(=O)O)/C4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
23

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  29  3
12  31  3
19  21  8
19  22  8
15  2  6
21  23  8
22  24  8
23  25  8
24  25  8
8  17  5
9  28  3

$$$$
9578231
  -OEChem-03101714312D

 60 64  0     1  0  0  0  0  0999 V2000
   14.3514    2.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6243    0.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -2.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    2.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7176   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -0.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0945    0.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0945   -0.2455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2285   -0.7455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3625   -0.2455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0407    1.0592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2285    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0407   -0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6243    0.2545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3625    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0945    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465   -2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4444   -1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090   -2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5694   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1845   -1.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679   -1.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0986    0.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6033    1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6270    1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300    1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7897   -1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781   -0.8595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9061   -0.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504    1.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4626   -2.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8537   -1.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7145    1.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0945    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4745    1.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492   -2.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -2.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9581    2.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9343   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376    0.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5114   -2.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386   -1.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    1.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -1.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    1.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 51  1  0  0  0  0
 15  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 25  2  0  0  0  0
  4 32  1  0  0  0  0
  4 60  1  0  0  0  0
  5 32  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9578231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
900

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAHgAYCAAADxyhmAIyyIBiAgCoA6TySACSBAAkAgAYiAEwbNgJNjKAlZGAcQBk2AEJ2YeY+fGfiAAAAAAAAACQAAQAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2Z)-2-[(13S,16R,17R)-16,17-dihydroxy-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]hydrazino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2Z)-2-[(13S,16R,17R)-16,17-dihydroxy-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2Z)-2-[(13S,16R,17R)-16,17-dihydroxy-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2Z)-2-[(13S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(N'Z)-N'-[(13S,16R,17R)-16,17-dihydroxy-3-keto-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ylidene]hydrazino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N2O5/c1-25-9-8-16-17(19(25)12-22(29)23(25)30)7-4-14-10-21(28)20(11-18(14)16)27-26-15-5-2-13(3-6-15)24(31)32/h2-3,5-6,10-11,16-17,19,22-23,26,29-30H,4,7-9,12H2,1H3,(H,31,32)/b27-20-/t16?,17?,19?,22-,23+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FKFCZCJDEVFWBA-QPSDLYEISA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
436.2

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
436.508

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=CC(=O)C(=NNC5=CC=C(C=C5)C(=O)O)C=C34

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=CC(=O)/C(=N\NC5=CC=C(C=C5)C(=O)O)/C=C34

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.2

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
10  34  3
11  35  3
15  2  6
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  18  5
9  33  3

$$$$
6710621
  -OEChem-03101714312D

 48 51  0     1  0  0  0  0  0999 V2000
    9.5141    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7870    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.8575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3912   -0.6425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2034    1.1623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3912    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228   -0.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305   -0.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621    0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 41  1  0  0  0  0
 11  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6710621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqAcCAkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHQGCIIQUZBJAE-JZJKZLICSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
302.188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1C[C@H](C2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  3
5  10  3
6  13  3
7  12  3

$$$$
5702175
  -OEChem-03101714312D

 58 62  0     1  0  0  0  0  0999 V2000
   12.1179    2.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.5796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8610    0.5796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9950    0.0796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1290    0.5796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072    1.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950    2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908    1.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442    0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9266   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343   -0.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659    0.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    1.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -0.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -1.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -0.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -1.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246    2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7008    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    1.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 47  1  0  0  0  0
 11  2  1  6  0  0  0
  2 48  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5702175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBQAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCeCCkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(16R,17R)-3-benzyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(16R,17R)-3-benzoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3/t20?,21?,22?,23-,24+,25?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GDUPBUZZJUIEDX-PNYVIBBQSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
378.219

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
378.512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  14  3
5  10  3
6  13  3
7  12  3

$$$$
5284653
  -OEChem-03101714312D

 48 51  0     1  0  0  0  0  0999 V2000
    9.5141    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7870    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2034    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 41  1  0  0  0  0
 11  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  6  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqAcCAkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHQGCIIQUZBJAE-QKDSSNGWSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
302.188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  23  6
6  24  5
7  25  6

$$$$
5282360
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -2.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.8183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    2.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 41  1  0  0  0  0
  2 19  1  0  0  0  0
  2 44  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJNiKCERKAcAEkwBEJmAeAwPAPoAABAAAYQADAAAYAADCAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QOZFCKXEVSGWGS-ZHIYBZGJSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
288.173

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
193

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
5281904
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.8671   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8498    4.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    0.1584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3611    1.1090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0290    1.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.4252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0075    1.6470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3671    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.1584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3181    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    3.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7712    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1174    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5082    2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1791    3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    1.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    2.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    1.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1767   -0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -0.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    0.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026    3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    2.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751   -1.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096    4.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9524    1.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225    4.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1133    2.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4560    4.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
 24  1  1  1  0  0  0
 17  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 24  1  0  0  0  0
  3 31  1  0  0  0  0
 27  4  1  6  0  0  0
  4 61  1  0  0  0  0
 29  5  1  1  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
 32  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  6  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  1  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  6  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZGFLAQOJPXVRV-FLVROIOLSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC4C(C(C(C(O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
24  1  5
10  20  5
11  34  6
12  35  5
14  37  6
17  2  6
21  23  8
21  25  8
23  26  8
25  28  8
26  30  8
28  30  8
31  33  5
27  4  6
29  5  5
32  7  6

$$$$
4647455
  -OEChem-03101714312D

 52 55  0     1  0  0  0  0  0999 V2000
   11.2461    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.8575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9892   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -0.6425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9354    1.1623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.3575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3357    1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9053    1.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -1.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 43  1  0  0  0  0
  2 11  1  0  0  0  0
  2 44  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4647455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCeCCkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-allyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-allyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GVKVGOGUDSJCLX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
328.204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
328.452

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC=C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  33  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  14  3
5  25  3
6  26  3
7  27  3
8  28  3

$$$$
4351136
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.8671   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8498    4.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    0.1584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3611    1.1090    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0290    1.8533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.4252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0075    1.6470    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3671    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.1584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3181    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    3.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7712    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1174    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5082    2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1791    3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.9252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    1.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    2.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -0.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    1.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1767   -0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305   -0.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    0.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026    3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    2.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751   -1.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096    4.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9524    1.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225    4.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1133    2.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -3.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -2.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4560    4.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 52  1  0  0  0  0
  3 24  1  0  0  0  0
  3 31  1  0  0  0  0
  4 27  1  0  0  0  0
  4 61  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
  7 32  1  0  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4351136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-[(3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[13-methyl-3,16-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
CZGFLAQOJPXVRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC4C(C(C(C(O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2OC4C(C(C(C(O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
11  34  3
12  35  3
13  36  3
14  37  3
17  42  3
21  23  8
21  25  8
23  26  8
24  53  3
25  28  8
26  30  8
27  56  3
28  30  8
29  58  3
31  59  3
32  60  3

$$$$
3080904
  -OEChem-03101714312D

 89 95  0     1  0  0  0  0  0999 V2000
    7.1857    4.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   12.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    3.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    8.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    3.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3534   11.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3534   10.1082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4874    9.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8750    4.0229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   10.1082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2996   11.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4874   11.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    9.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    3.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    3.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   11.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832   10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034    8.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   12.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    9.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    8.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    8.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   10.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    8.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    9.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    8.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    9.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    9.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    4.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124    2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   10.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   11.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   12.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   12.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    9.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    9.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    3.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    4.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    3.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093   11.6908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   11.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   10.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   11.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    7.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    8.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    5.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   12.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   12.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   12.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    7.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    7.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924    5.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169   12.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    2.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   10.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    7.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    9.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    8.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 79  1  0  0  0  0
 17  2  1  1  0  0  0
  2 80  1  0  0  0  0
 20  3  1  6  0  0  0
  3 81  1  0  0  0  0
  4 40  1  0  0  0  0
  4 88  1  0  0  0  0
  5 41  1  0  0  0  0
  5 89  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 42  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  1  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  6  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 44  1  1  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 45  1  1  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 12 46  1  6  0  0  0
 13 20  1  0  0  0  0
 13 47  1  0  0  0  0
 14 21  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 20  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 16 52  1  6  0  0  0
 17 23  1  0  0  0  0
 17 53  1  0  0  0  0
 18 22  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 30  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 31  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 32  2  0  0  0  0
 28 34  1  0  0  0  0
 29 33  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 34 82  1  0  0  0  0
 35 39  2  0  0  0  0
 35 83  1  0  0  0  0
 36 40  2  0  0  0  0
 36 84  1  0  0  0  0
 37 41  2  0  0  0  0
 37 85  1  0  0  0  0
 38 40  1  0  0  0  0
 38 86  1  0  0  0  0
 39 41  1  0  0  0  0
 39 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
793

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGDAAAAAGDBQAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3.C18H24O2/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t13-,14-,15+,16-,17+,18+;14-,15-,16+,17+,18+/m11/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YUSCRGFYKCAQHE-HQFNMCNFSA-N

> <PUBCHEM_EXACT_MASS>
560.35

> <PUBCHEM_MOLECULAR_FORMULA>
C36H48O5

> <PUBCHEM_MOLECULAR_WEIGHT>
560.775

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
560.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
81

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
10  44  5
11  45  5
12  46  6
16  52  6
17  2  5
28  32  8
28  34  8
29  33  8
29  35  8
20  3  6
32  36  8
33  37  8
34  38  8
35  39  8
36  40  8
37  41  8
38  40  8
39  41  8
6  26  5
7  42  6
8  27  5
9  43  6

$$$$
656637
  -OEChem-03101714312D

 67 71  0     1  0  0  0  0  0999 V2000
   12.1179    2.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    0.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7642    1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908   -1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610    0.0652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950   -0.4348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8072    1.3699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1290    0.0652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8072   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908    0.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290    1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4071    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -0.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    1.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    0.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -0.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    2.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    2.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    1.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    0.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -1.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    2.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -2.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -2.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9964    3.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5997    4.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8177    3.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908   -0.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5108   -0.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908    0.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -3.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -4.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 23  1  0  0  0  0
 14  2  1  6  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  1  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 39  1  6  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 54  1  0  0  0  0
 22 26  2  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 33 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBQAAAGgAAAAAADxSgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgNJjKENRqCOyCkwBEKqYeI6PiPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-16,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(8R,9S,13S,14S,16R,17R)-16,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23-,24-,25+,26-,27+,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQHGRIUWSVCJPX-HSZAMCLRSA-N

> <PUBCHEM_XLOGP3>
5.4

> <PUBCHEM_EXACT_MASS>
476.22

> <PUBCHEM_MOLECULAR_FORMULA>
C29H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
476.569

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.22

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
11  39  6
18  20  8
18  21  8
14  2  6
20  22  8
21  24  8
22  26  8
24  26  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
7  17  5
8  36  6
9  37  5

$$$$
635028
  -OEChem-03101714312D

 67 72  0     1  0  0  0  0  0999 V2000
    3.0000    3.3474    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.0555   -1.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035   -3.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    2.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361   -0.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4700   -1.2970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6040   -0.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0731   -1.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6793   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040    0.2030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3361    0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680   -2.3719    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4700    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021   -0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352    1.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725   -2.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2762   -3.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9820   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1893   -4.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8952   -2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989   -3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    4.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2593   -2.5377    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -1.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -0.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -2.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -0.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9467    0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    0.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -3.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686    1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -1.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -1.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121   -0.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7390    0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921    0.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -1.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    2.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    2.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742   -4.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   -1.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2536   -4.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3971   -2.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5651   -4.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    4.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    3.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    2.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    2.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024    3.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 51  1  0  0  0  0
 20 23  2  0  0  0  0
 20 52  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
635028

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfJ4MAgAAAAAAAAAAAAAAAAAAaIAAAAwYMGAAAASAGDBQAAoGhAAAEAADxSgmAJyBoAAAAGAAiBCAAACAAAgIAAIiAAGCIgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35BO3Si/c1-27-15-14-22-21-13-11-20(31-32(2,3)4)16-18(21)10-12-23(22)24(27)17-25-26(27)30-28(29-25)19-8-6-5-7-9-19/h5-9,11,13,16,22-26H,10,12,14-15,17H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JNTCEMVDDZCUIJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
446.245

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35BO3Si

> <PUBCHEM_MOLECULAR_WEIGHT>
446.469

> <PUBCHEM_OPENEYE_CAN_SMILES>
B1(OC2CC3C4CCC5=C(C4CCC3(C2O1)C)C=CC(=C5)O[Si](C)(C)C)C6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
B1(OC2CC3C4CCC5=C(C4CCC3(C2O1)C)C=CC(=C5)O[Si](C)(C)C)C6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  38  3
12  41  3
16  18  8
16  19  8
18  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
5  15  3
6  33  3
7  34  3
8  35  3

$$$$
525060
  -OEChem-03101714312D

 81 84  0     1  0  0  0  0  0999 V2000
   11.3567    1.9480    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.1511   -0.8795    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0624    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6511   -0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.4866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -0.5134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -1.0134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675    0.7913    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.5134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.0134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892    0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5629    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0171   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -1.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072    0.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -0.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0373    0.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -3.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -3.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -0.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630    1.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418    2.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073    2.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571    3.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226    3.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5438    2.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    0.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6907    0.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1695    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1142   -2.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9611   -2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1880   -1.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3271   -0.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541   -0.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7071    0.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9751   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7481   -1.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951   -1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -3.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -3.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -0.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 27  2  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
525060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAwAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGhAAAEAADxSgmAJyBoAAAAGAAiBCAAACAAAgIAAIiAAGCIgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[[13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[[13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_NAME>
trimethyl-[[13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[[13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimethyl-[[13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O3Si3/c1-27-16-15-22-21-14-12-20(28-31(2,3)4)17-19(21)11-13-23(22)24(27)18-25(29-32(5,6)7)26(27)30-33(8,9)10/h12,14,17,22-26H,11,13,15-16,18H2,1-10H3

> <PUBCHEM_IUPAC_INCHIKEY>
MCKRDIGCTGOZEH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
504.291

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
504.933

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2O[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  3
12  39  3
14  42  3
18  20  8
18  21  8
20  22  8
21  23  8
22  27  8
23  27  8
7  17  3
8  34  3
9  35  3

$$$$
443103
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.4311    5.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    5.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    3.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7643    3.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7681    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9040    1.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1018    4.5738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0322    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0361    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    4.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    5.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    3.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    3.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340    4.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    4.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    4.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    4.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    3.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079   -0.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017    0.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2068    5.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 52  1  0  0  0  0
 17  2  1  6  0  0  0
  2 53  1  0  0  0  0
  3 27  1  0  0  0  0
 28  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
 29  5  1  6  0  0  0
  5 62  1  0  0  0  0
 30  6  1  1  0  0  0
  6 63  1  0  0  0  0
 31  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  6  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  1  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 36  1  6  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  1  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgdNjaEMR6ieCCl4BEPqAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UZKIAJMSMKLBQE-JRSYHJKYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  20  5
11  34  6
12  35  5
13  36  6
17  2  6
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
28  3  5
32  33  5
29  5  6
30  6  5
31  7  6

$$$$
261506
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.8671   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    5.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.0445    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3671   -0.0445    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671    0.8215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0623   -0.9907    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3671    1.6876    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6718   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3671    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4652    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8378    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -3.0743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -4.0743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836   -0.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1729    0.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -1.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -1.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    1.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    2.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    0.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890    0.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092    1.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    3.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    5.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 52  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 27  1  0  0  0  0
  4 61  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
  7 32  1  0  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 55  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
261506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
FQYGGFDZJFIDPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  3
25  1  3
10  20  3
11  15  3
12  19  3
14  18  3
13  2  3
21  23  8
21  24  8
23  26  8
24  28  8
26  29  8
28  29  8
31  33  3
27  4  3
30  6  3
32  7  3

$$$$
256737
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 40  1  0  0  0  0
 11  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
256737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-PNVOZDDCSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
288.173

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
242862
  -OEChem-03101714312D

 48 51  0     1  0  0  0  0  0999 V2000
    9.5141    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7870    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2034    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 41  1  0  0  0  0
 11  2  1  1  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  6  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
242862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqAcCAkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17+,18+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHQGCIIQUZBJAE-SVMUCYCZSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
302.188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  5
20  21  8
4  14  5
5  23  6
6  24  5
7  25  6

$$$$
240339
  -OEChem-03101714312D

 52 55  0     1  0  0  0  0  0999 V2000
   11.2461    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8008    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -1.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 43  1  0  0  0  0
 11  2  1  1  0  0  0
  2 44  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  6  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
240339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCeCCkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16S,17R)-3-allyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16S,17R)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16S,17R)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16S,17R)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16S,17R)-3-allyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVKVGOGUDSJCLX-OFELHODLSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
328.204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
328.452

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC=C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  5
20  21  8
4  14  5
5  25  6
6  26  5
7  27  6

$$$$
197991
  -OEChem-03101714312D

 48 51  0     1  0  0  0  0  0999 V2000
    9.1857    2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3433   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4875    1.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.2532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394    1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    2.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7687   -0.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 43  1  0  0  0  0
 11  2  1  6  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 48  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  1  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  6  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197991

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-2-19-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(19)10-17(21)18(19)22/h4,6,9,14-18,20-22H,2-3,5,7-8,10H2,1H3/t14-,15-,16+,17-,18+,19?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KMVJBESLNMZCAQ-JKTFQODYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
302.188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
15  17  8
15  19  8
17  20  8
19  21  8
11  2  6
20  22  8
21  22  8
4  13  3
5  23  6
6  24  5
8  26  6

$$$$
195954
  -OEChem-03101714312D

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    6.3841   -0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641   -1.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -4.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -5.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
 30  1  1  1  0  0  0
 18  2  1  1  0  0  0
  2 71  1  0  0  0  0
  3 30  1  0  0  0  0
  3 36  1  0  0  0  0
 32  4  1  6  0  0  0
  4 80  1  0  0  0  0
  5 34  1  0  0  0  0
  5 81  1  0  0  0  0
 35  6  1  1  0  0  0
  6 82  1  0  0  0  0
 37  7  1  6  0  0  0
  7 83  1  0  0  0  0
  8 38  2  0  0  0  0
  9 51  2  0  0  0  0
 10 52  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 84  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 51  1  0  0  0  0
 13101  1  0  0  0  0
 14 52  1  0  0  0  0
 14102  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 54  1  0  0  0  0
 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  2  0  0  0  0
 29 72  1  0  0  0  0
 30 32  1  0  0  0  0
 30 73  1  0  0  0  0
 31 34  2  0  0  0  0
 31 74  1  0  0  0  0
 32 35  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
 35 37  1  0  0  0  0
 35 77  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 39 40  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 40 41  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 42  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 43 45  1  0  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 45 95  1  0  0  0  0
 45 96  1  0  0  0  0
 45 97  1  0  0  0  0
 46 48  1  0  0  0  0
 46 98  1  0  0  0  0
 47 49  2  0  0  0  0
 47 99  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 49100  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
195954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAYAAAAA8aMGCAAAAAGDxQAAAHgAYCAAADxzxmAcyzoPiBgCIAiVSUAKCAAAlIgIaqIFObMgbNjbClZencQhn9hHf2Yf//f7fqAABQAAQAADQAAaAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(13S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethyl-amino]butyl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(13S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3,4,5-trihydroxy-2-oxanecarboxamide

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(13S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3,4,5-trihydroxyoxane-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-N-[4-[[1,4-bis(oxidanylidene)-2,3-dihydrophthalazin-6-yl]-ethyl-amino]butyl]-6-[[(13S,16S,17S)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(13S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-N-[4-[(1,4-diketo-2,3-dihydrophthalazin-6-yl)-ethyl-amino]butyl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H50N4O10/c1-3-42(20-7-10-25-26(17-20)35(49)41-40-34(25)48)15-5-4-14-39-36(50)32-30(45)29(44)31(46)37(52-32)51-28-18-27-24-9-6-19-16-21(43)8-11-22(19)23(24)12-13-38(27,2)33(28)47/h7-8,10-11,16-17,23-24,27-33,37,43-47H,3-6,9,12-15,18H2,1-2H3,(H,39,50)(H,40,48)(H,41,49)/t23?,24?,27?,28-,29-,30-,31+,32-,33+,37+,38-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVLRROMPAUCUCH-FHVVNJAGSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
722.353

> <PUBCHEM_MOLECULAR_FORMULA>
C38H50N4O10

> <PUBCHEM_MOLECULAR_WEIGHT>
722.836

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCCCNC(=O)C1C(C(C(C(O1)OC2CC3C4CCC5=C(C4CCC3(C2O)C)C=CC(=C5)O)O)O)O)C6=CC7=C(C=C6)C(=O)NNC7=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CCCCNC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC3C4CCC5=C(C4CC[C@@]3([C@@H]2O)C)C=CC(=C5)O)O)O)O)C6=CC7=C(C=C6)C(=O)NNC7=O

> <PUBCHEM_CACTVS_TPSA>
210

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
722.353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
72

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
30  1  5
13  14  8
13  51  8
14  52  8
15  25  6
16  53  3
17  54  3
19  56  3
18  2  5
26  28  8
26  29  8
28  31  8
29  33  8
31  34  8
33  34  8
36  38  5
32  4  6
44  46  8
44  47  8
46  48  8
47  49  8
48  50  8
48  51  8
49  50  8
50  52  8
35  6  5
37  7  6

$$$$
194309
  -OEChem-03101714312D

 51 54  0     1  0  0  0  0  0999 V2000
   11.7842    2.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0572    0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -2.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273    1.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5273    0.3313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6613   -0.1687    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7953    0.3313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4736    1.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6613    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4736    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572    0.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7953    1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273    2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793   -1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6173   -0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314    0.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0861    1.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2628    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225   -0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109   -0.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832    1.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847    1.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8954   -1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2865   -1.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473    2.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273    2.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073    2.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820   -2.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -2.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909    2.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3672    0.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704    1.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442   -2.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    0.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -0.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 44  1  0  0  0  0
 13  2  1  6  0  0  0
  2 45  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 51  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAICCAAgIAAIiABGCIgNNiKEMR6CeCCkwBELqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(13S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O5/c1-20-7-6-14-13-5-3-12(25-10-18(22)23)8-11(13)2-4-15(14)16(20)9-17(21)19(20)24/h3,5,8,14-17,19,21,24H,2,4,6-7,9-10H2,1H3,(H,22,23)/t14?,15?,16?,17-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SZBWYTRVLQFZGU-NXRPMPOCSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
346.178

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
346.423

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
17  19  8
17  20  8
19  21  8
13  2  6
20  22  8
21  23  8
22  23  8
6  16  5
7  26  3
8  27  3
9  28  3

$$$$
193749
  -OEChem-03101714312D

 52 55  0     1  0  0  0  0  0999 V2000
    9.1857    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    2.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283   -4.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -1.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.9937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    1.4937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    3.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.9937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    3.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    2.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    3.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    3.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    3.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    4.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    3.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -0.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    0.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687    1.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    2.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    1.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467   -3.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -4.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 44  1  0  0  0  0
 15  2  1  6  0  0  0
  2 45  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  1  0  0  0  0
  5 52  1  0  0  0  0
  6 27  2  0  0  0  0
  7 20  2  3  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAHgAECAAADxyhmAIyDoAQAgCoAyDyCAICAAAgIAAIiAB2CJgJNqKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(13S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(13S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(13S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(13S,16R,17R)-13-methyl-3,16,17-tris(oxidanyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(13S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6,12-13,15,17,19,22-23,26H,4-5,7-9H2,1H3,(H,24,25)/t12?,13?,15?,17-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HXNCOPXZMVYOSZ-CRRUCVGWSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
375.168

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
375.421

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  29  3
12  31  3
19  21  8
19  22  8
15  2  6
21  23  8
22  24  8
23  25  8
24  25  8
8  17  5
9  28  3

$$$$
190286
  -OEChem-03101714312D

 52 54  0     1  0  0  0  0  0999 V2000
    4.3843    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    8.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    6.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    7.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    6.4938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    5.9938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    6.4938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8750    7.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    7.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    6.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    6.9938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    7.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788    4.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    8.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    5.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    4.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    6.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    6.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    5.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    6.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    7.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    8.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    8.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    5.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124    5.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    7.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    8.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    7.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    4.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    5.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    8.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    9.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    8.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    3.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    3.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924    8.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    6.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    7.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    3.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    6.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
 13  2  1  1  0  0  0
  2 45  1  0  0  0  0
 16  3  1  6  0  0  0
  3 46  1  0  0  0  0
  4 26  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  1  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  6  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
190286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAoCAAiBCADACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3.H2O4S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21;1-5(2,3)4/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3;(H2,1,2,3,4)/t13-,14-,15+,16-,17+,18+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RAQLYNMLUBVNHD-OBXBXFETSA-N

> <PUBCHEM_EXACT_MASS>
386.14

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
386.459

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O.OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O.OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.14

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  6
11  28  5
12  29  6
13  2  5
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
16  3  6
9  19  5

$$$$
164538
  -OEChem-03101714312D

 67 68  0     1  0  0  0  0  0999 V2000
   13.0532    3.9118    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.9586   -3.9117    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1857    0.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -3.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.9613    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0962    3.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9586   -3.9117    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9586   -2.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.5089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586   -2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586   -2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4586   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -4.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5413   -1.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8510   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8760   -3.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663   -3.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  3  1  1  0  0  0
  3 28  1  0  0  0  0
 19  4  1  6  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7 31  1  0  0  0  0
  7 65  1  0  0  0  0
  8 36  1  0  0  0  0
  9 36  2  0  0  0  0
 10 37  1  0  0  0  0
 11 37  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  6  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 39  1  1  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 41  1  6  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 26 30  2  0  0  0  0
 26 56  1  0  0  0  0
 27 31  2  0  0  0  0
 27 57  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 37  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  CHG  4   1   1   2   1   8  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
164538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
830

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PDAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAgIAAIiAEGCIgJJjKCERKCcAAkwBEKmAfD4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxylatopropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxylato-1-oxopropoxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoate

> <PUBCHEM_IUPAC_NAME>
disodium;4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxylatopropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;4-[[(8R,9S,13S,14S,16R,17R)-13-methyl-17-(4-oxidanidyl-4-oxidanylidene-butanoyl)oxy-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxylatopropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-keto-butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32O9.2Na/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31;;/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31);;/q;2*+1/p-2/t17-,18-,19+,20-,25+,26+;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHMFJWUAHROXHB-KQAQVGESSA-L

> <PUBCHEM_EXACT_MASS>
532.169

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30Na2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
532.497

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC(=O)CCC(=O)[O-])OC(=O)CCC(=O)[O-])CCC4=C3C=CC(=C4)O.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OC(=O)CCC(=O)[O-])OC(=O)CCC(=O)[O-])CCC4=C3C=CC(=C4)O.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  22  5
13  38  6
14  39  5
16  41  6
23  25  8
23  26  8
25  27  8
26  30  8
27  31  8
15  3  5
30  31  8
19  4  6

$$$$
160638
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.4311    5.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    5.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    3.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7643    3.1046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7681    2.1046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9040    1.6012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1018    4.5738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0322    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0361    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    4.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    5.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    3.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    3.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340    4.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    4.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    4.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    4.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    3.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079   -0.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017    0.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2068    5.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 52  1  0  0  0  0
 17  2  1  6  0  0  0
  2 53  1  0  0  0  0
  3 27  1  0  0  0  0
 28  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
 29  5  1  6  0  0  0
  5 62  1  0  0  0  0
 30  6  1  1  0  0  0
  6 63  1  0  0  0  0
 31  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  1  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgdNjaEMR6ieCCl4BEPqAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-6-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[[(13S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UZKIAJMSMKLBQE-WTSDUJKYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  20  5
11  34  3
12  35  3
13  36  3
17  2  6
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
28  3  5
32  33  5
29  5  6
30  6  5
31  7  6

$$$$
152963
  -OEChem-03101714312D

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    8.5868    5.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    3.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7643    3.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7681    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9040    1.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1018    4.5738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0322    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0361    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    4.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    5.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    3.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    3.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340    4.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    4.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    4.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    4.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    3.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079   -0.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017    0.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2068    5.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 52  1  0  0  0  0
 17  2  1  6  0  0  0
  2 53  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
 29  5  1  6  0  0  0
  5 62  1  0  0  0  0
 30  6  1  1  0  0  0
  6 63  1  0  0  0  0
 31  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  6  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  1  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 36  1  6  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  1  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgdNjaEMR6ieCCl4BEPqAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UZKIAJMSMKLBQE-SUPAOECSSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  20  5
11  34  6
12  35  5
13  36  6
17  2  6
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
28  57  3
32  33  5
29  5  6
30  6  5
31  7  6

$$$$
151453
  -OEChem-03101714312D

 65 69  0     1  0  0  0  0  0999 V2000
    6.8671   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8498    4.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    0.1584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3611    1.1090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0290    1.8533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.4252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0075    1.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3671    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.1584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3181    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    3.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7712    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1174    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5082    2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1791    3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    1.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    2.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    1.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1767   -0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -0.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    0.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026    3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    2.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751   -1.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096    4.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9524    1.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225    4.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1133    2.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4560    4.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 24  1  0  0  0  0
 17  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 24  1  0  0  0  0
  3 31  1  0  0  0  0
 27  4  1  6  0  0  0
  4 61  1  0  0  0  0
 29  5  1  1  0  0  0
  5 62  1  0  0  0  0
  6 30  1  0  0  0  0
  6 63  1  0  0  0  0
 32  7  1  6  0  0  0
  7 64  1  0  0  0  0
  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  1  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  6  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  1  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-6-[[(8S,9R,13S,14R,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-6-[[(8S,9R,13S,14R,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-6-[[(8S,9R,13S,14R,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-6-[[(8S,9R,13S,14R,16R,17R)-13-methyl-3,16-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-6-[[(8S,9R,13S,14R,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16+,17-,18-,19+,20-,21-,23?,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZGFLAQOJPXVRV-GITAKMRZSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC4C(C(C(C(O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H]3[C@@H]([C@H]1C[C@H]([C@@H]2OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
10  20  5
11  34  5
12  35  6
14  37  5
17  2  6
21  23  8
21  25  8
23  26  8
24  53  3
25  28  8
26  30  8
28  30  8
31  33  5
27  4  6
29  5  5
32  7  6

$$$$
151223
  -OEChem-03101714312D

 69 73  0     1  0  0  0  0  0999 V2000
    8.9161    5.3474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    4.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    6.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802    5.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    4.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.9098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3671   -0.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8671   -0.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623   -1.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3671    0.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6718   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3671    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9396    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4652    2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8378    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227    3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -0.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864   -0.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -2.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364    1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -2.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -1.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    0.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -2.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931   -0.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -1.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092    0.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    1.2355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -1.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -5.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    6.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
 21  2  1  1  0  0  0
  2 29  1  0  0  0  0
 17  3  1  6  0  0  0
  3 56  1  0  0  0  0
  4 29  1  0  0  0  0
  4 35  1  0  0  0  0
 31  5  1  6  0  0  0
  5 65  1  0  0  0  0
  6 33  1  0  0  0  0
 34  7  1  1  0  0  0
  7 66  1  0  0  0  0
 36  8  1  6  0  0  0
  8 67  1  0  0  0  0
  9 37  1  0  0  0  0
  9 68  1  0  0  0  0
 10 37  2  0  0  0  0
 11 69  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  6  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  1  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  6  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  1  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 33  2  0  0  0  0
 30 59  1  0  0  0  0
 31 34  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 34 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  1  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
969

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PABAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABoCIAiDSCDICAAAgIAAIiAFGCIgZNjaAERaicAAl4BEPiAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,16R,17R)-13-methyl-17-oxidanyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-sulfoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ATNWFRGUDKUYOG-SUPAOECSSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
544.161

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O12S

> <PUBCHEM_MOLECULAR_WEIGHT>
544.568

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
209

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  24  6
15  38  5
16  39  6
18  41  5
21  2  5
25  27  8
25  28  8
27  30  8
28  32  8
29  58  3
17  3  6
30  33  8
32  33  8
35  37  5
31  5  6
34  7  5
36  8  6

$$$$
135126
  -OEChem-03101714312D

 49 52  0     1  0  0  0  0  0999 V2000
   10.1642    1.7906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    1.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580    2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.3291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.9117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -3.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353    2.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
 11  2  1  1  0  0  0
 15  3  1  6  0  0  0
  3 44  1  0  0  0  0
  4 48  1  0  0  0  0
  7 25  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  6  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 27  1  1  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  6  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAoCAAiBCADACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HTAOZBHEZQGPLH-ZXXIGWHRSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
368.129

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.444

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  5
12  29  6
19  21  8
19  22  8
11  2  5
21  23  8
22  24  8
23  25  8
24  25  8
15  3  6
8  18  5
9  26  6

$$$$
134733
  -OEChem-03101714312D

 57 60  0     1  0  0  0  0  0999 V2000
   11.8948    1.9480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6892   -0.8795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892   -0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8733    2.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6886    2.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1010    0.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1892   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5552   -0.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8232   -1.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    0.4866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594   -0.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -1.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6056    0.7913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9273   -0.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -0.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273    0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -1.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    1.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -0.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4709    0.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141   -3.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124   -3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    0.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -3.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -0.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0659    2.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8092   -1.7455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  2  0  0  0  0
 19  4  1  1  0  0  0
 23  5  1  6  0  0  0
  6 55  1  0  0  0  0
  9 56  1  0  0  0  0
 12 33  1  0  0  0  0
 13 57  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  1  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  6  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 18 35  1  1  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 20 37  1  6  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PABgAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAICAAiBCADACAAAgIAAIiAAGCIgJJiKAERKAMAAkwBEIiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O12S3/c1-18-7-6-13-12-5-3-11(28-31(19,20)21)8-10(12)2-4-14(13)15(18)9-16(29-32(22,23)24)17(18)30-33(25,26)27/h3,5,8,13-17H,2,4,6-7,9H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)/t13-,14-,15+,16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NRSXTVORYUECDJ-ZXXIGWHRSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
528.043

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O12S3

> <PUBCHEM_MOLECULAR_WEIGHT>
528.558

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OS(=O)(=O)O)OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OS(=O)(=O)O)OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.043

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  26  5
17  34  6
18  35  5
20  37  6
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
19  4  5
23  5  6

$$$$
133183
  -OEChem-03101714312D

131140  0     1  0  0  0  0  0999 V2000
   17.1575    4.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5820   12.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304    3.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    8.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9321    8.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006    3.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9006    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3251   11.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3251   10.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0346    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4591    9.6086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1685    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8468    4.0229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0346    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8468    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5931   10.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2714   11.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4591   11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4304    3.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2714    9.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1685    3.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5931   11.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8550   10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0506    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4752    8.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3251   12.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2585    2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    6.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9288    7.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    5.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6831    9.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1526    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771    8.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    6.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2505    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    7.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6751    8.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    7.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788    4.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    7.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    6.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    8.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3317    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    5.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7563   10.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7396    8.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3838    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3754    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084    9.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8000    8.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    6.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    4.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    5.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    4.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9905    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4151    9.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7739    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1985    9.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9046    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4593    4.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4331    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6360    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5958    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3842    2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3292   10.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8339   11.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8576   12.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0606   12.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7121    3.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203    9.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8087    9.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9565    4.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5579    3.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3810   11.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9825   11.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3158   10.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3158   11.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2686    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6598    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5206    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006    5.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2806    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6932    7.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0843    8.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9451   12.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3251   12.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7051   12.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    5.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7553    0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1798    7.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9781    7.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    6.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    8.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    8.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    5.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124    5.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    7.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    7.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7641    5.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    4.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    4.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1887   12.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    6.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    7.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7404    2.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    8.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    9.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    8.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3436    3.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7682   10.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    3.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    3.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3175    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    7.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2751    9.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    7.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    3.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    6.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9718    0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963    8.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1108  1  0  0  0  0
 19  2  1  1  0  0  0
  2111  1  0  0  0  0
 21  3  1  6  0  0  0
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  4 44  2  0  0  0  0
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 18 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 32 44  1  0  0  0  0
 32 46  1  1  0  0  0
 33 37  1  0  0  0  0
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 36 40  1  0  0  0  0
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 36100  1  0  0  0  0
 37 42  1  0  0  0  0
 37 48  1  0  0  0  0
 37101  1  6  0  0  0
 38 51  1  0  0  0  0
 39 42  1  0  0  0  0
 39102  1  0  0  0  0
 39103  1  0  0  0  0
 40 53  1  0  0  0  0
 41 45  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 42106  1  0  0  0  0
 42107  1  0  0  0  0
 43 50  1  0  0  0  0
 43109  1  0  0  0  0
 43110  1  0  0  0  0
 44 45  1  0  0  0  0
 45112  1  0  0  0  0
 45113  1  0  0  0  0
 46115  1  0  0  0  0
 46116  1  0  0  0  0
 46117  1  0  0  0  0
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 47118  1  0  0  0  0
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 48 58  1  0  0  0  0
 49 56  2  0  0  0  0
 49119  1  0  0  0  0
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 50120  1  0  0  0  0
 50121  1  0  0  0  0
 51 55  2  0  0  0  0
 51122  1  0  0  0  0
 52 59  1  0  0  0  0
 53 57  2  0  0  0  0
 53123  1  0  0  0  0
 54 55  1  0  0  0  0
 54124  1  0  0  0  0
 56 57  1  0  0  0  0
 56125  1  0  0  0  0
 58 60  2  0  0  0  0
 58126  1  0  0  0  0
 59 61  2  0  0  0  0
 59127  1  0  0  0  0
 60 61  1  0  0  0  0
 60128  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYMGAAAwYMGDAAAAAGDBUAAAGgAACAAADxSgmAIyBoAAAgCIAqBSAAACAAAgIAAIiAEGCIgJNjKCERKAcAAkwBEJmAeI6PCPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;(8R,9S,13S,14S)-13-methyl-3-oxidanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3.C18H24O2.C18H22O2/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21;2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3;3,5,10,14-16,19H,2,4,6-9H2,1H3/t13-,14-,15+,16-,17+,18+;14-,15-,16+,17+,18+;14-,15-,16+,18+/m111/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVYXYMBQFWEWRH-MXEORCBVSA-N

> <PUBCHEM_EXACT_MASS>
830.512

> <PUBCHEM_MOLECULAR_FORMULA>
C54H70O7

> <PUBCHEM_MOLECULAR_WEIGHT>
831.147

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
830.512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
61

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
994

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  5
10  29  5
11  63  6
12  64  5
13  65  5
14  66  6
18  72  6
19  2  5
21  3  6
30  38  8
30  47  8
31  95  6
32  46  5
33  96  5
34  40  8
34  49  8
37  101  6
38  51  8
40  53  8
47  54  8
48  52  8
48  58  8
49  56  8
51  55  8
52  59  8
53  57  8
54  55  8
56  57  8
58  60  8
59  61  8
60  61  8
8  27  5
9  62  6

$$$$
128509
  -OEChem-03101714312D

 79 82  0     1  0  0  0  0  0999 V2000
   13.8461    0.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1190   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4924   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -2.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5354   -0.5089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8571   -1.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5354   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   -1.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8571   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -2.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3029    3.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1243    4.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.8795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
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 17 20  1  0  0  0  0
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 18 52  1  0  0  0  0
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 25 26  1  0  0  0  0
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 35 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgNNjKEMRqCeiCkwBELqAeI6PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-3-hexanoyloxy-16-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid [(8R,9S,13S,14S,16R,17R)-16-hydroxy-13-methyl-3-(1-oxohexoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-3-hexanoyloxy-16-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-3-hexanoyloxy-13-methyl-16-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid [(8R,9S,13S,14S,16R,17R)-3-caproyloxy-16-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O5/c1-4-6-8-10-27(32)34-21-13-15-22-20(18-21)12-14-24-23(22)16-17-30(3)25(24)19-26(31)29(30)35-28(33)11-9-7-5-2/h13,15,18,23-26,29,31H,4-12,14,16-17,19H2,1-3H3/t23-,24-,25+,26-,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZOVABFBGAYSQTL-AECPDVIXSA-N

> <PUBCHEM_XLOGP3>
7

> <PUBCHEM_EXACT_MASS>
484.319

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O5

> <PUBCHEM_MOLECULAR_WEIGHT>
484.677

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OC1C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CCCCC)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CCCCC)C)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  39  6
17  19  8
17  20  8
19  21  8
13  2  6
20  23  8
21  24  8
23  24  8
6  16  5
7  36  6
8  37  5

$$$$
128508
  -OEChem-03101714312D

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 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgNNiKEMRqCeiCkwBELqAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-16-hydroxy-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(8R,9S,13S,14S,16R,17R)-16-hydroxy-13-methyl-3-(1-oxopropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-16-hydroxy-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-16-oxidanyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(8R,9S,13S,14S,16R,17R)-16-hydroxy-13-methyl-3-propionyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O5/c1-4-21(26)28-15-7-9-16-14(12-15)6-8-18-17(16)10-11-24(3)19(18)13-20(25)23(24)29-22(27)5-2/h7,9,12,17-20,23,25H,4-6,8,10-11,13H2,1-3H3/t17-,18-,19+,20-,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QKLDCEYHDKPVDK-PRIYMHJNSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
400.225

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
400.515

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  33  6
17  19  8
17  20  8
19  21  8
13  2  6
20  23  8
21  24  8
23  24  8
6  16  5
7  30  6
8  31  5

$$$$
123634
  -OEChem-03101714312D

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    4.1968    7.0006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 32  1  0  0  0  0
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 21 25  1  0  0  0  0
 21 33  1  0  0  0  0
 21 81  1  6  0  0  0
 22 82  1  0  0  0  0
 22 83  1  0  0  0  0
 22 84  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 37  1  0  0  0  0
 23 46  1  1  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 24 85  1  6  0  0  0
 25 29  1  0  0  0  0
 25 42  1  0  0  0  0
 25 86  1  1  0  0  0
 26 27  1  0  0  0  0
 26 87  1  0  0  0  0
 26 88  1  0  0  0  0
 27 48  2  0  0  0  0
 28 34  1  0  0  0  0
 28 45  1  0  0  0  0
 28 89  1  1  0  0  0
 29 38  1  0  0  0  0
 29 49  1  0  0  0  0
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 30 36  1  0  0  0  0
 30 91  1  0  0  0  0
 31 47  1  0  0  0  0
 31 96  1  0  0  0  0
 31 97  1  0  0  0  0
 32 38  1  0  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 33 36  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 34 40  1  0  0  0  0
 34 50  1  0  0  0  0
 34 98  1  6  0  0  0
 35 41  1  0  0  0  0
 35 99  1  0  0  0  0
 36100  1  0  0  0  0
 37 40  1  0  0  0  0
 37101  1  0  0  0  0
 37102  1  0  0  0  0
 38103  1  0  0  0  0
 38104  1  0  0  0  0
 39 41  1  0  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
 42 51  1  0  0  0  0
 42111  1  0  0  0  0
 42112  1  0  0  0  0
 43 58  3  0  0  0  0
 44113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 45 52  1  0  0  0  0
 45116  1  0  0  0  0
 45117  1  0  0  0  0
 46118  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 47 53  1  0  0  0  0
 47121  1  0  0  0  0
 47122  1  0  0  0  0
 48 53  1  0  0  0  0
 48123  1  0  0  0  0
 49 54  2  0  0  0  0
 49 57  1  0  0  0  0
 50 55  2  0  0  0  0
 50 59  1  0  0  0  0
 51 54  1  0  0  0  0
 51124  1  0  0  0  0
 51125  1  0  0  0  0
 52 55  1  0  0  0  0
 52126  1  0  0  0  0
 52127  1  0  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
 57 63  2  0  0  0  0
 57131  1  0  0  0  0
 58132  1  0  0  0  0
 59 65  2  0  0  0  0
 59133  1  0  0  0  0
 60 64  2  0  0  0  0
 60134  1  0  0  0  0
 61 66  2  0  0  0  0
 61135  1  0  0  0  0
 62136  1  0  0  0  0
 62137  1  0  0  0  0
 62138  1  0  0  0  0
 63 64  1  0  0  0  0
 63139  1  0  0  0  0
 65 66  1  0  0  0  0
 65140  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123634

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYMGAAAwYMGDAAAAAGDBQAAAGgAACAAAD1SgmAIyDoAABgDIGqDSCAgCAAAgIAAIiAEGCMgJNjKCERKCcAAkwBEJmQeI6PCPoAABAAAQAADAAAYAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxidanylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ethanoate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-ethynyl-3-keto-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28O3.C18H24O3.C18H24O2/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3;1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h1,13,17-20H,5-12H2,2-3H3;3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t17-,18+,19+,20-,21-,22-;13-,14-,15+,16-,17+,18+;14-,15-,16+,17+,18+/m011/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MPSOHXLZDRQABN-KOAPPJMKSA-N

> <PUBCHEM_EXACT_MASS>
900.554

> <PUBCHEM_MOLECULAR_FORMULA>
C58H76O8

> <PUBCHEM_MOLECULAR_WEIGHT>
901.238

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
900.554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
66

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
17

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
648

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
10  67  6
11  68  5
12  69  6
17  76  5
30  2  5
20  44  5
21  81  6
23  46  5
24  85  6
25  86  5
28  89  5
29  90  6
35  3  5
34  98  6
36  4  6
49  54  8
49  57  8
50  55  8
50  59  8
54  60  8
55  61  8
57  63  8
59  65  8
60  64  8
61  66  8
63  64  8
65  66  8
9  22  5

$$$$
122281
  -OEChem-03101714312D

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    5.1350   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -4.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8378    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -3.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4030   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7844    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    0.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890    0.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092    1.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25  1  1  1  0  0  0
 13  2  1  6  0  0  0
  2 52  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
 27  4  1  6  0  0  0
  4 61  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
 30  6  1  1  0  0  0
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 32  7  1  6  0  0  0
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  8 33  1  0  0  0  0
  8 65  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  1  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  6  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  1  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 55  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQYGGFDZJFIDPU-JRSYHJKYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
464.205

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.511

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  5
25  1  5
10  20  6
11  34  5
12  35  6
14  37  5
13  2  6
21  23  8
21  24  8
23  26  8
24  28  8
26  29  8
28  29  8
31  33  5
27  4  6
30  6  5
32  7  6

$$$$
102232
  -OEChem-03101714312D

 69 72  0     1  0  0  0  0  0999 V2000
   11.2461    1.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -0.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8924    0.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -1.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0190   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0190   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5190   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -0.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8008   -0.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -3.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -3.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -3.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6017   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9114   -0.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6416    2.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1204    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3859    3.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9821   -2.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8290   -2.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0560   -1.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -3.2791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -3.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.8381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 23  1  0  0  0  0
 14  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  2  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  1  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  6  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  2  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
749

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAAAAAADxSgmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCIgNJiKEMRqCOiCkwBEKqAeA4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-bis(1-oxopropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-dipropionyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONMZMZJEZHMWQL-REUUDLSRSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
456.251

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36O6

> <PUBCHEM_MOLECULAR_WEIGHT>
456.579

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)CC)C)C=CC(=C4)OC(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)CC)C)C=CC(=C4)OC(=O)CC

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
11  37  6
18  20  8
18  21  8
14  2  6
20  22  8
21  25  8
22  26  8
25  26  8
7  17  5
8  34  6
9  35  5

$$$$
68929
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
 11  2  1  1  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-ZMSHIADSSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
288.173

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  5
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
66415
  -OEChem-03101714312D

 49 52  0     1  0  0  0  0  0999 V2000
    3.4022   -1.5340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -2.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.0150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594    0.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -0.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273    0.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056    1.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.9043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    1.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    1.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    1.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -0.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4709   -0.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    2.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    2.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141   -2.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124   -2.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230    2.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4992   -0.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    0.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -2.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -0.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 12  2  1  1  0  0  0
  2 44  1  0  0  0  0
 15  3  1  6  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  5 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  6  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 27  1  1  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  6  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAoCAAiBCADACAAAgIAAIiAAGCIgJNiKAERKAcAAkwBEJiAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZORQMBLUMWNJEQ-ZXXIGWHRSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
368.129

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.444

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  5
11  28  6
19  21  8
19  22  8
12  2  5
21  23  8
22  24  8
23  25  8
24  25  8
15  3  6
8  18  5
9  26  6

$$$$
27125
  -OEChem-03101714312D

 46 49  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857   -1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924   -1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 40  1  0  0  0  0
 10  2  1  6  0  0  0
  2 41  1  0  0  0  0
 12  3  1  6  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  6  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAlwBEJmAfA4PAPoAABAAAQAADAAAYAACAAAIQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AJIPIJNNOJSSQC-NYLIRDPKSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
304.167

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
304.386

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1C(C(C2O)O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
16  18  8
16  19  8
18  20  8
19  21  8
10  2  6
20  22  8
21  22  8
12  3  6
5  15  5
6  23  6
7  24  5
8  25  6

$$$$
17273
  -OEChem-03101714312D

 67 71  0     1  0  0  0  0  0999 V2000
   12.1179    2.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    0.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7642    1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908   -1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.0652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8610    0.0652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9950   -0.4348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072    1.3699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1290    0.0652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908    0.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290    1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4071    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -0.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    1.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    0.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -0.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    2.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    2.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    1.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    0.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -1.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    2.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -2.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -2.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9964    3.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5997    4.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8177    3.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908   -0.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5108   -0.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8908    0.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -3.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -4.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 23  1  0  0  0  0
 14  2  1  6  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 54  1  0  0  0  0
 22 26  2  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 33 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBQAAAGgAAAAAADxSgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgNJjKENRqCOyCkwBEKqYeI6PiPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(16R,17R)-16,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(16R,17R)-16,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23?,24?,25?,26-,27+,29?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQHGRIUWSVCJPX-ULPOLMMYSA-N

> <PUBCHEM_XLOGP3>
5.4

> <PUBCHEM_EXACT_MASS>
476.22

> <PUBCHEM_MOLECULAR_FORMULA>
C29H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
476.569

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2C3CCC4=C(C3CCC2(C1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1CC2C3CCC4=C(C3CCC2([C@H]1OC(=O)C)C)C=CC(=C4)OC(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.22

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
11  39  3
18  20  8
18  21  8
14  2  6
20  22  8
21  24  8
22  26  8
24  26  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
7  17  3
8  36  3
9  37  3

$$$$
15121
  -OEChem-03101714312D

 48 51  0     1  0  0  0  0  0999 V2000
    9.5141    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7870    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.8575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3912   -0.6425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2034    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 41  1  0  0  0  0
 11  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqAcCAkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14?,15?,16?,17-,18+,19?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHQGCIIQUZBJAE-WTFUZHRASA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
302.188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  3
5  23  3
6  24  3
7  25  3

$$$$
14431
  -OEChem-03101714312D

 58 62  0     1  0  0  0  0  0999 V2000
   11.0954    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    0.8575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8385   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9725   -0.6425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1065   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7848    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9725    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7848   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3684    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1065    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9042   -0.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118   -0.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434    0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3473    1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3710    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5740    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5337   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3221   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7021    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6784   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -1.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -2.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -2.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 45  1  0  0  0  0
 11  2  1  6  0  0  0
  2 46  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCeCCkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(16R,17R)-3-(cyclopentoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(16R,17R)-3-(cyclopentoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18?,19?,20?,21-,22+,23?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ODYKCPYPRCJXLY-XAIXDWMTSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
356.235

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.506

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC5CCCC5

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  3
5  10  3
6  13  3
7  12  3

$$$$
10577
  -OEChem-03101714312D

 67 70  0     1  0  0  0  0  0999 V2000
    9.1857    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -1.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -2.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9586   -3.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9586   -1.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4586   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -1.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -4.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5413   -1.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8510   -1.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8760   -3.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663   -3.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352    3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5786   -3.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 26  1  0  0  0  0
 17  2  1  6  0  0  0
  2 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4 27  2  0  0  0  0
  5 29  1  0  0  0  0
  5 63  1  0  0  0  0
  6 34  1  0  0  0  0
  6 66  1  0  0  0  0
  7 34  2  0  0  0  0
  8 35  1  0  0  0  0
  8 67  1  0  0  0  0
  9 35  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  6  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 37  1  1  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 39  1  6  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  2  0  0  0  0
 24 54  1  0  0  0  0
 25 29  2  0  0  0  0
 25 55  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 30 32  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAgIAAIiAEGCIgJJjKCERKCcAAkwBEKmAfD4PgPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxypropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxy-1-oxopropoxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxypropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-13-methyl-3-oxidanyl-17-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxypropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32O9/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31)/t17-,18-,19+,20-,25+,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VBRVDDFOBZNCPF-BRSFZVHSSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
488.205

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
488.533

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
10  20  5
11  36  6
12  37  5
14  39  6
17  2  6
21  23  8
21  24  8
23  25  8
24  28  8
25  29  8
28  29  8

$$$$
5756
  -OEChem-03101714312D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
 11  2  1  6  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKAcAAkwBEJmAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PROQIPRRNZUXQM-ZXXIGWHRSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
288.173

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  21  8
4  14  5
5  22  6
6  23  5
7  24  6

$$$$
3271
  -OEChem-03101714312D

 58 62  0     1  0  0  0  0  0999 V2000
   12.1179    2.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.5796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8610    0.5796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9950    0.0796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1290    0.5796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072    1.8843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9950    2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908    1.0796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1290    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442    0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9266   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343   -0.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659    0.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    1.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    2.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -0.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -1.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -0.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -1.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246    2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7008    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    1.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 47  1  0  0  0  0
  2 11  1  0  0  0  0
  2 48  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBQAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCeCCkwBEJqAeA4PAPoAABAAAQAADAAAYAACAAAIAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GDUPBUZZJUIEDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
378.219

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
378.512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
11  2  3
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  14  3
5  10  3
6  13  3
7  12  3

$$$$
