5881
  -OEChem-03101714362D

 49 52  0     1  0  0  0  0  0999 V2000
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 21  2  1  1  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  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  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  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
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
5881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FMGSKLZLMKYGDP-USOAJAOKSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
288.209

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.431

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.209

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  2  5
3  22  6
4  23  5
5  24  6
6  17  5
7  18  5

$$$$
65517
  -OEChem-03101714362D

 50 53  0     1  0  0  0  0  0999 V2000
    7.9506   -1.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.3019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.3088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.3576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -1.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -2.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
 22  3  1  1  0  0  0
  3 50  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 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  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 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAFBIAAQAAUAAEwAAIEAOIzPDPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(3S,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,7-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OLPSAOWBSPXZEA-JIEICEMKSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
304.204

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C(C=C4C3(CCC(C4)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.204

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
22  3  5
4  23  6
5  24  5
6  25  6
7  18  5
8  19  5

$$$$
12594
  -OEChem-03101714362D

 53 56  0     1  0  0  0  0  0999 V2000
    3.4022   -1.4701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7934   -0.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594    1.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0173   -0.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9273    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6635    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -0.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  2 18  2  0  0  0  0
 25  3  1  1  0  0  0
  4 53  1  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 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 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  6  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 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 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(3S,8R,9S,10R,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZWCKYRVOZZJNM-USOAJAOKSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
368.166

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.488

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.166

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  22  5
25  3  5
7  26  6
8  27  5
9  28  6

$$$$
9817954
  -OEChem-03101714362D

 50 53  0     1  0  0  0  0  0999 V2000
    7.9506   -1.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.3019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.3088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.3434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.3576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -1.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -2.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
 22  3  1  1  0  0  0
  3 50  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 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  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 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9817954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAFBIAAQAAUAAEwAAIEAOIzPDPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(3S,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,7-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15-,17-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OLPSAOWBSPXZEA-GCNMQWDSSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
304.204

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C(C=C4C3(CCC(C4)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.204

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
22  3  5
4  23  6
5  24  5
6  25  6
7  18  5
8  19  5

$$$$
193313
  -OEChem-03101714362D

 48 51  0     1  0  0  0  0  0999 V2000
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
 22  3  1  1  0  0  0
  3 48  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6 16  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  1  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  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
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  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
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 36  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 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  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
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyvCvgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KPRGOTLNGIBVFL-GINZOMEDSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
302.188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C(=O)C=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  3  5
4  23  6
5  24  6
6  25  5
7  17  5
8  18  5

$$$$
53477586
  -OEChem-03101714362D

 56 59  0     1  0  0  0  0  0999 V2000
    9.1857    3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5659   -2.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -1.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.9330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.9330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    1.9330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868    0.4262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    2.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.6227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6825   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    0.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    0.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    1.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    1.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    1.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    2.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    1.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -1.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -1.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -1.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2943   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8878   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5730   -3.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
 25  2  1  1  0  0  0
  2 53  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 56  1  0  0  0  0
  5 27  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  6  0  0  0
  9 18  1  0  0  0  0
  9 30  1  1  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  1  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 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  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
M  END
> <PUBCHEM_COMPOUND_CID>
53477586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
728

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAECAAADxyhgAICCAAQAgCoA6DyCAIAAAAgAAAACAFwABgBEBIAAQAAQAAEwAAJAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(E)-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-17-oxidanylidene-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-17-keto-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29NO5/c1-20-7-5-13(23)9-12(20)10-16(22-27-11-18(25)26)19-14-3-4-17(24)21(14,2)8-6-15(19)20/h10,13-15,19,23H,3-9,11H2,1-2H3,(H,25,26)/b22-16-/t13-,14-,15-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVQQBKJJJZODIH-FXHJKIPBSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
375.205

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
375.465

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C(=NOCC(=O)O)C=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)/C(=N\OCC(=O)O)/C=C4[C@@]3(CC[C@@H](C4)O)C

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.205

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
11  21  5
25  2  5
7  28  6
8  29  6
9  30  5

$$$$
9798229
  -OEChem-03101714362D

 53 56  0     1  0  0  0  0  0999 V2000
   10.3820    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469   -2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4831   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8680   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
 23  3  1  1  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  6  0  0  0
  7 17  1  0  0  0  0
  7 28  1  1  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  1  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 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 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  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 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  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
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9798229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAQOIyvCvgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-bis(oxidanylidene)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,8R,9S,10R,13S,14S)-7,17-diketo-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14-,15-,16-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVSMJVQHDZUPIL-XFKPDKBWSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
344.199

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.451

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC2(C3CCC4(C(C3C(=O)C=C2C1)CCC4=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C(=O)C=C2C1)CCC4=O)C)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.199

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  3  5
5  26  6
6  27  6
7  28  5
8  18  5
9  19  5

$$$$
163331
  -OEChem-03101714362D

 69 72  0     1  0  0  0  0  0999 V2000
   14.7102    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5873   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4533   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8112   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7212    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5873    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3995   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3995    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7053   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1961   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3266   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9858    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1887    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9369   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8214   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2125   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2926    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7077   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4389    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -2.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -2.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -1.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -1.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -2.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -1.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -2.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -2.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
 22  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 23  2  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 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 43  1  0  0  0  0
 16 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 49  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
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
163331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate

> <PUBCHEM_IUPAC_CAS_NAME>
heptanoic acid [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
enanthic acid [(3S,8R,9S,10R,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3/t19-,20-,21-,22-,25-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHENOUDBWKNPAB-BNCSLUSBSA-N

> <PUBCHEM_XLOGP3>
6.3

> <PUBCHEM_EXACT_MASS>
400.298

> <PUBCHEM_MOLECULAR_FORMULA>
C26H40O3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.603

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.298

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  2  5
4  30  6
5  31  5
6  32  6
7  18  5
8  19  5

$$$$
281902
  -OEChem-03101714362D

 53 56  0     1  0  0  0  0  0999 V2000
   10.3820    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469   -2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -0.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    0.9215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4831   -0.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.6342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8680   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -1.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  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 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 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  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 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  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
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
281902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAQOIyvCvgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) ester

> <PUBCHEM_IUPAC_NAME>
(10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-7,17-bis(oxidanylidene)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (7,17-diketo-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVSMJVQHDZUPIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
344.199

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.451

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC2(C3CCC4(C(C3C(=O)C=C2C1)CCC4=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CCC2(C3CCC4(C(C3C(=O)C=C2C1)CCC4=O)C)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.199

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  50  3
5  26  3
6  27  3
7  28  3
8  18  3
9  19  3

$$$$
6431163
  -OEChem-03101714362D

 51 54  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
    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
    5.2868   -0.6493    0.0000 C   0  0  3  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
    7.0628   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    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    1.1623    0.0000 C   0  0  3  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
    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
    6.1808   -2.2117    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
    9.4586    0.3575    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
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.3507    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  2  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
    5.2820   -2.5409    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
    9.7148    1.2941    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
    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
    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
    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
    4.7681    0.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.7135    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
    5.9145    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3850    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
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 50  1  0  0  0  0
 21  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  6  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 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 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 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
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAIAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-13,15,17,20-21H,3-11H2,1-2H3/t12-,13-,15?,17?,18?,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MHRBIDJSVFENIX-XXASJZEPSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
290.225

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
290.447

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3=C2CCC4(C3CCC4O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC[C@@H](C[C@@H]1CCC3=C2CCC4(C3CCC4O)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.225

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  26  3
21  2  5
3  18  3
4  22  3
5  19  3
8  23  6

$$$$
6431162
  -OEChem-03101714362D

 51 54  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
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    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
    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  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    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
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  3  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
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    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
    4.3433   -2.2406    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
    5.2945    0.3507    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
    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  2  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
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -2.5409    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
    7.4613    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
    9.7148    1.2941    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
    4.7681    0.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.7723    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
    3.9460   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -1.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.3554    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
    3.2075   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3850    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
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
 21  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  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
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 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
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h4,12-13,15-17,20-21H,3,5-11H2,1-2H3/t12-,13-,15?,16?,17?,18?,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIPWMMPORBHETL-ZEARFOMJSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
290.225

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
290.447

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(=CCC4C3(CCC(C4)O)C)C1CCC2O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC[C@@H](C[C@@H]1CC=C3C2CCC4(C3CCC4O)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  29  3
21  2  5
3  18  3
4  22  3
5  19  3
6  23  3
8  24  6

$$$$
20848951
  -OEChem-03101714362D

 54 57  0     1  0  0  0  0  0999 V2000
    3.4022   -1.4701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    0.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7934   -0.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594    1.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0173   -0.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9273    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.5789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9114   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6635    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -0.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4709    0.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4992    0.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2747    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
 20  2  1  6  0  0  0
  2 53  1  0  0  0  0
  3 19  2  0  0  0  0
 26  4  1  1  0  0  0
  5 54  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 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  6  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20848951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAoCIAqBSADIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIzPCPgAAAAAAAAADAAAQAACAAAIAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13S,14S,16R)-10,13-dimethyl-16-oxidanyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ALBNSVAJDFJRKQ-DNKQKWOHSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
384.161

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.487

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.161

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  29  6
11  22  5
12  23  5
20  2  6
26  4  5
8  27  6
9  28  5

$$$$
20848950
  -OEChem-03101714362D

 53 56  0     1  0  0  0  0  0999 V2000
    2.8641   -1.4701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6511    0.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2552   -0.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1213    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213    1.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4792   -0.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3892    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511    0.5789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3733   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1253    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -0.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9328    0.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -2.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9611    0.0420    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
 20  2  1  6  0  0  0
  2 53  1  0  0  0  0
  3 19  2  0  0  0  0
 26  4  1  1  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 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  6  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20848950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSADIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIzPCPgAAAAAAAAADAAAQAACAAAIAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
[(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13S,14S,16R)-10,13-dimethyl-16-oxidanyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/p-1/t12-,13+,14-,15-,16+,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ALBNSVAJDFJRKQ-DNKQKWOHSA-M

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
383.153

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27O6S-

> <PUBCHEM_MOLECULAR_WEIGHT>
383.479

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)OS(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)OS(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.153

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  29  6
11  22  5
12  23  5
20  2  6
26  4  5
8  27  6
9  28  5

$$$$
102030
  -OEChem-03101714362D

 50 53  0     1  0  0  0  0  0999 V2000
   10.4586    0.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
 22  3  1  1  0  0  0
  3 50  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 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  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 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIzPCPgAAAAAAAAADAAAQAACAAAIAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8R,9S,10R,13S,14S,16R)-10,13-dimethyl-3,16-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQIVKFZWLZJXJT-DNKQKWOHSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
304.204

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.204

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  6
22  3  5
4  23  6
5  24  5
6  25  6
7  17  5
8  19  5

$$$$
168847
  -OEChem-03101714362D

 54 57  0     1  0  0  0  0  0999 V2000
   10.9586   -0.4446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4586   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247    0.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926   -0.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
 19  2  1  1  0  0  0
  3 18  2  0  0  0  0
 26  4  1  1  0  0  0
  4 53  1  0  0  0  0
  5 54  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 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  6  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  1  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAoCIAqBSADIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIzPCPgAAAAAAAAADAAAQAACAAAIAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8R,9S,10R,13S,14S,16S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(3S,8R,9S,10R,13S,14S,16S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8R,9S,10R,13S,14S,16S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13S,14S,16S)-10,13-dimethyl-3-oxidanyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(3S,8R,9S,10R,13S,14S,16S)-3-hydroxy-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O6S/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(17(19)21)25-26(22,23)24/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UNURIUSTYBXRLV-HLUDHZFRSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
384.161

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.487

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)OS(=O)(=O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)OS(=O)(=O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.161

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  29  6
11  21  5
12  23  5
19  2  5
26  4  5
8  27  6
9  28  5

$$$$
133967
  -OEChem-03101714362D

 48 51  0     1  0  0  0  0  0999 V2000
    9.0550    0.4215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6591   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8831   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7931    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    0.4215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367   -0.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  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  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  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
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 16 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
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  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
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGwAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,16R)-16-fluoranyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHZXNQKVFDBFIK-NBBHSKLNSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
290.205

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27FO

> <PUBCHEM_MOLECULAR_WEIGHT>
290.422

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCCC1=CCC3C2CCC4(C3CC(C4=O)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCCC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)F)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.205

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
3  22  6
4  23  5
5  24  6
6  16  5
7  18  5

$$$$
12669677
  -OEChem-03101714362D

 54 57  0     1  0  0  0  0  0999 V2000
   10.3820    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.9215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8680   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
 22  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 23  2  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 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  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 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 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
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  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 51  1  0  0  0  0
 23 24  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12669677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,8R,9S,10R,13R,14S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NCMZQTLCXHGLOK-JPRZGNOKSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  2  5
4  25  6
5  26  5
6  27  6
7  18  6
8  19  5

$$$$
540877
  -OEChem-03101714362D

 54 57  0     1  0  0  0  0  0999 V2000
   10.3820    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -0.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    0.9215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4831   -0.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.6342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8680   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -0.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  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 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 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
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  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 51  1  0  0  0  0
 23 24  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
540877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) ester

> <PUBCHEM_IUPAC_NAME>
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NCMZQTLCXHGLOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
330.219

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  2  3
4  9  3
5  12  3
6  11  3
7  18  3
8  19  3

$$$$
2748169
  -OEChem-03101714362D

 48 51  0     1  0  0  0  0  0999 V2000
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -1.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  3 48  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  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
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  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
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 36  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 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  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
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2748169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyvCvgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-3-oxidanyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KPRGOTLNGIBVFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
302.188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C(=O)C=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2=O)C(=O)C=C4C3(CCC(C4)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  47  3
4  23  3
5  24  3
6  25  3
7  17  3
8  18  3

$$$$
71310727
  -OEChem-03101714362D

 49 52  0     1  0  0  0  0  0999 V2000
    9.0941    2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9712   -0.2830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8372    0.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8372    1.2170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1952   -0.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1052    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8413    0.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9271   -0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931    1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    1.1093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    2.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784    0.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279    0.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279    1.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -2.4722    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.4572    2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    2.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -2.4193    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -2.4169    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.2868    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -0.2465    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8744    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 21  2  1  1  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  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  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  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
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  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
M  ISO  6  37   2  44   2  45   2  46   2  47   2  48   2
M  END
> <PUBCHEM_COMPOUND_CID>
71310727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-3-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-3-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-3-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-3-oxidanyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-3-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1/i3D,7D2,11D2,13D

> <PUBCHEM_IUPAC_INCHIKEY>
FMGSKLZLMKYGDP-BQXVJGQMSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
294.247

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3C1)CCC4=O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.247

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  2  5
3  22  6
4  23  5
5  24  6
6  17  5
7  18  5

$$$$
451771
  -OEChem-03101714362D

 81 85  0     1  0  0  0  0  0999 V2000
    7.1857    4.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    9.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    8.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069   11.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   14.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   11.2808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    7.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   12.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    8.0375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1980    8.1420    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.1968    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0628    2.1893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9288    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    3.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2868    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1968    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7748    8.7420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4658    9.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    8.7420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2748   10.2808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3626    7.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   11.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   11.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   12.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   13.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   13.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    3.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    8.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   10.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    9.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    8.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   10.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    7.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    7.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   11.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    7.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778   13.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   13.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   13.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   12.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
 30  2  1  1  0  0  0
  2 68  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 77  1  0  0  0  0
  5 37  2  0  0  0  0
  6 39  2  0  0  0  0
 34  7  1  6  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  2  0  0  0  0
 31  8  1  1  0  0  0
  9 37  1  0  0  0  0
  9 39  1  0  0  0  0
  9 78  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  6  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 42  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  6  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  1  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 27  1  1  0  0  0
 17 18  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
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 69  1  0  0  0  0
 32 34  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 35  1  6  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 38  2  0  0  0  0
 36 76  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
451771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
992

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAaIAAAAwYIEAAAAAAGCAAAAAHgAYCAAADzzhgAYDAAPABgCKAqFWUACAAAAgAAAACAEIAEiDEBIAwQAPQAAOxyILAMO4+PKPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)-2-oxolanyl]-5-methylpyrimidine-2,4-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,4S,5S)-4-azido-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O2.C10H13N5O4/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,13-16,20H,4-11H2,1-2H3;3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t13-,14-,15-,16-,18-,19-;6-,7+,8+/m00/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ORULYENWXTTYBS-DETHYRCISA-N

> <PUBCHEM_EXACT_MASS>
555.306

> <PUBCHEM_MOLECULAR_FORMULA>
C29H41N5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
555.676

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
555.306

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  41  6
13  42  5
14  43  6
15  25  5
16  27  5
30  2  5
33  35  6
36  38  8
38  39  8
34  7  6
7  36  8
7  37  8
31  8  5
9  37  8
9  39  8

$$$$
101106480
  -OEChem-03101714362D

102105  0     1  0  0  0  0  0999 V2000
   24.2383    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5883   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1154   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9814   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9814    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3394   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2494    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1154    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9276   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1315   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4125   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9276    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5113    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2334   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3471    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3959   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4647   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4563   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7242   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9855    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8548   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0714   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0373    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6388    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5139    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7169    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6766   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4650   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3495   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7406   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8207    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0226    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2358   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6014    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3614    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9671    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3519    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9986   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7969   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2601    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8530   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4559   -2.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2530   -2.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3926   -1.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5955   -1.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7239   -2.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5210   -2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6605   -1.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635   -1.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9919   -2.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -2.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9285   -1.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -1.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -2.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569   -2.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965   -1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   -2.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -1.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -1.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -2.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -2.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -1.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -2.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -1.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -2.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -2.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
 22  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 23  2  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 41  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 42  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 43  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 16  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 17  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 22  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 22  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 28  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 30  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 31  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 32  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 33  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 34  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 35  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 36  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 37  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 38  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 39  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 40  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101106480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid [(3S,8R,9S,10R,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H62O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(39)40-30-24-26-36(2)29(28-30)20-21-31-32-22-23-34(38)37(32,3)27-25-33(31)36/h20,30-33H,4-19,21-28H2,1-3H3/t30-,31-,32-,33-,36-,37-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMUFBTMIUWMRMN-ZLMOTONKSA-N

> <PUBCHEM_XLOGP3>
12.2

> <PUBCHEM_EXACT_MASS>
554.47

> <PUBCHEM_MOLECULAR_FORMULA>
C37H62O3

> <PUBCHEM_MOLECULAR_WEIGHT>
554.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.47

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  2  5
4  41  6
5  42  5
6  43  6
7  18  5
8  19  5

$$$$
57255167
  -OEChem-03101714362D

 81 84  0     1  0  0  0  0  0999 V2000
   18.1742    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5243   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0513   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9174   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9174    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2753   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1853    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0513    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8636   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0674   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2673   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3485   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8636    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4472    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1694   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2830    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4006   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6602   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9214    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7907   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0073   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9733    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5747    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4499    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6528    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6126   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4010   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2854   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6765   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7567    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9081    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9081    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5374    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2974    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9030    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2878    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6630    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9346   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1960    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7889   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8571   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -2.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   -2.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3285   -1.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315   -1.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598   -2.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -1.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -1.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -2.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -2.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -1.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -1.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -2.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -2.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -2.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
 22  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 23  2  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 34  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 36  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 16  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  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
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 31  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 33  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>
57255167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] undecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
undecanoic acid [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] undecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] undecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
undecanoic acid [(3S,8R,9S,10R,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-23-17-19-29(2)22(21-23)13-14-24-25-15-16-27(31)30(25,3)20-18-26(24)29/h13,23-26H,4-12,14-21H2,1-3H3/t23-,24-,25-,26-,29-,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DRTGVLNDGXTHEN-SUAVODKESA-N

> <PUBCHEM_XLOGP3>
8.4

> <PUBCHEM_EXACT_MASS>
456.36

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
456.711

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.36

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  2  5
4  34  6
5  35  5
6  36  6
7  18  5
8  19  5

$$$$
71613
  -OEChem-03101714362D

 51 54  0     1  0  0  0  0  0999 V2000
   10.4586    0.4215    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -2.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 21  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  6  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  6  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  6  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  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
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  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
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgBACAABzxSggAICAAAAAgAIAIAQAAAAAAAAAAAAAAEAACAgEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAACAAAAgACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5S,8R,9S,10S,13S,14S,16R)-16-bromanyl-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CWVMWSZEMZOUPC-JUAXIXHSSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
368.135

> <PUBCHEM_MOLECULAR_FORMULA>
C19H29BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
369.343

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3CC(C4=O)Br)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)Br)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.135

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  6
21  2  5
4  23  6
5  17  5
6  24  5
7  25  6
8  26  6
9  22  5

$$$$
91873619
  -OEChem-03101714362D

 48 51  0     1  0  0  0  0  0999 V2000
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
 22  3  1  1  0  0  0
  3 48  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6 16  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  6  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  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
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  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
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 36  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 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  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
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91873619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyvCvgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8R,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8R,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_NAME>
(3S,8R,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-3-oxidanyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8R,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KPRGOTLNGIBVFL-FPEHWUGZSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
302.188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C(=O)C=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  3  5
4  23  6
5  24  6
6  25  5
7  17  6
8  18  5

$$$$
91873592
  -OEChem-03101714362D

 50 53  0     1  0  0  0  0  0999 V2000
    7.9506   -1.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.3019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.3088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.3434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.3576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -1.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -2.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
 22  3  1  1  0  0  0
  3 50  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 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  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 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91873592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAFBIAAQAAUAAEwAAIEAOIzPDPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7R,8R,9S,10R,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7R,8R,9S,10R,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(3S,7R,8R,9S,10R,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7R,8R,9S,10R,13R,14S)-10,13-dimethyl-3,7-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7R,8R,9S,10R,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15-,17-,18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OLPSAOWBSPXZEA-FQRJZAEESA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
304.204

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C(C=C4C3(CCC(C4)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.204

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
22  3  5
4  23  6
5  24  5
6  25  6
7  18  6
8  19  5

$$$$
14886631
  -OEChem-03101714362D

 50 53  0     1  0  0  0  0  0999 V2000
    5.3307    1.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    2.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
 22  3  1  1  0  0  0
  3 50  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 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  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 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14886631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOKyPCPgAAAAAAAAADAAAYAADAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,11R,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,11R,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,11R,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,11R,13S,14S)-10,13-dimethyl-3,11-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,11R,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h3,12-15,17,20-21H,4-10H2,1-2H3/t12-,13-,14-,15+,17+,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JQYPLKSNAOVINA-UZIRSRSFSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
304.204

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1=CCC3C2C(CC4(C3CCC4=O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CCC4=O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.204

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
22  3  5
4  23  6
5  24  5
6  25  6
7  18  5
8  19  5

$$$$
91752333
  -OEChem-03101714362D

 70 73  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
    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
    3.7282   -2.5658    0.0000 O   0  0  0  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
    9.1213   -0.5134    0.0000 C   0  0  3  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
    9.1213    0.4866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4792   -1.0203    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
    8.2552    0.9866    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
   10.0675   -0.8182    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
   10.0675    0.7913    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
    9.1213    1.4866    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
   10.6511   -0.0134    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
    4.5961   -2.0691    0.0000 C   0  0  2  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
    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
    8.7945   -1.3193    0.0000 H   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
    7.9262   -0.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912   -0.4004    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
    8.6538    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
    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
    9.8164   -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
    5.9606    0.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    0.0258    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
    7.3756   -3.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -3.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -3.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.6891    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
    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  3  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  4  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
 22  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  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
 11 36  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 19  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  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 43  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
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91752333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAwAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAECAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[[(3S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[[(3S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_NAME>
trimethyl-[[(3S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[[(3S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimethyl-[[(3S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H42O2Si2/c1-24-15-14-20-19-11-9-18(25-27(2,3)4)16-17(19)8-10-21(20)22(24)12-13-23(24)26-28(5,6)7/h8,13,18-22H,9-12,14-16H2,1-7H3/t18-,19?,20?,21?,22?,24?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GWACENSVOXNLGI-BTABBWLSSA-N

> <PUBCHEM_EXACT_MASS>
418.272

> <PUBCHEM_MOLECULAR_FORMULA>
C24H42O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.768

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C4CCC(CC4=CCC3C1CC=C2O[Si](C)(C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C4CC[C@@H](CC4=CCC3C1CC=C2O[Si](C)(C)C)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
22  4  5
5  12  3
6  13  3
7  10  3
8  17  3
9  16  3

$$$$
23668320
  -OEChem-03101714362D

 53 55  0     1  0  0  0  0  0999 V2000
    3.7320   -1.4701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4634    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.2461    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1232   -0.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892    0.0789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    1.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3472   -0.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9933    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -0.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -2.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.1637    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
  3 19  2  0  0  0  0
 26  4  1  1  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 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  6  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  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
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23668320

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t13-,14-,15-,16-,18-,19-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
GFJWACFSUSFUOG-ZJTJBYBXSA-M

> <PUBCHEM_EXACT_MASS>
390.148

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.47

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.148

> <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>
2

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  29  6
11  22  5
12  23  5
26  4  5
8  27  6
9  28  5

$$$$
5283451
  -OEChem-03101714362D

 64 63  0     0  0  0  0  0  0999 V2000
    6.0010    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 64  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  2  0  0  0  0
  6 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  2  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 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 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  2  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  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
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADhgAYCAALAAgCIACFSEAAAAAAgAAAICIEIAAgCEBAAgQAEAAAAlgCYAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

> <PUBCHEM_IUPAC_INCHIKEY>
GEEHOLRSGZPBSM-KUBAVDMBSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
371.282

> <PUBCHEM_MOLECULAR_FORMULA>
C24H37NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
371.565

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCO

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
76
  -OEChem-03101714362D

 49 52  0     1  0  0  0  0  0999 V2000
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -1.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  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  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  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
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
76

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FMGSKLZLMKYGDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
288.209

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.431

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.209

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  48  3
3  22  3
4  23  3
5  24  3
6  17  3
7  18  3

$$$$
91697049
  -OEChem-03101714362D

 84 87  0     1  0  0  0  0  0999 V2000
    9.1546   -2.7357    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    2.7572    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2533    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -1.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    2.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892    0.2957    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213    0.2957    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -0.2043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213    1.2957    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4792   -0.2112    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892    1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511    0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.2600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1662   -3.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545   -2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -2.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504    3.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5629    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262    0.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -0.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -0.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    1.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    2.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    2.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -0.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -0.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    0.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    2.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    2.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711    0.7957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    1.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -2.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -2.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462   -3.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -4.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861   -3.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617   -3.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745   -2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1474   -2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -2.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347   -2.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618   -3.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630    2.3567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418    3.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571    3.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226    4.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    1.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6907    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1695    1.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5438    3.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -0.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  5  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  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
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  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 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 23  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  2  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 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  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
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  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 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 75  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  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
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91697049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
901

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAwAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEgAAIgAOA4PAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H50O3Si3/c1-27-16-14-21(29-32(3,4)5)18-20(27)19-24(30-33(6,7)8)26-22-12-13-25(31-34(9,10)11)28(22,2)17-15-23(26)27/h13,18-19,21-23,26H,12,14-17H2,1-11H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQZZRQZBLFIQEN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
518.307

> <PUBCHEM_MOLECULAR_FORMULA>
C28H50O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
518.96

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(C=C1C=C(C3C2CCC4(C3CC=C4O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(C=C1C=C(C3C2CCC4(C3CC=C4O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.307

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  19  3
11  21  3
25  6  3
7  12  3
8  14  3
9  16  3

$$$$
91971889
  -OEChem-03101714362D

 53 55  0     1  0  0  0  0  0999 V2000
    3.5033   -1.9035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7887    2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6392   -1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7997    0.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6658    0.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5318    0.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5318    1.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8897    0.0055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7997    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   -1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -1.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5359    0.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051   -0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5877    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    1.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2270   -0.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154   -0.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999   -1.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910   -0.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    1.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    1.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5225    0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5225    1.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862   -2.1769    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.1518    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318    3.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9118    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    1.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    1.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    1.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -2.1215    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.1239    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.7112    0.5821    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.3951    0.0488    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -1.5790    0.0000 H   1  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
  3 19  2  0  0  0  0
 26  4  1  1  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 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  6  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  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
M  CHG  2   2   1   5  -1
M  ISO  6  42   2  49   2  50   2  51   2  52   2  53   2
M  END
> <PUBCHEM_COMPOUND_CID>
91971889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(3S,8R,9S,10R,13S,14S)-2,2,3,4,4,6-hexadeuterio-17-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t13-,14-,15-,16-,18-,19-;/m0./s1/i3D,7D2,11D2,13D;

> <PUBCHEM_IUPAC_INCHIKEY>
GFJWACFSUSFUOG-GORLXBCTSA-M

> <PUBCHEM_EXACT_MASS>
396.185

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.506

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])OS(=O)(=O)[O-])([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3C1)CCC4=O)C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.185

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  29  6
11  22  5
12  23  5
26  4  5
8  27  6
9  28  5

$$$$
49823680
  -OEChem-03101714362D

 64 63  0     0  0  0  0  0  0999 V2000
    6.0010   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1220    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3249    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9230   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7201   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4976   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7245    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8776    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 64  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  2  3  0  0  0
  6 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  2  3  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 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 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  3  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  3  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  3  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  2  3  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  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
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49823680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADhgAYCAALAAgCIACFSEAAAAAAgAAAICIEIAAgCEBAAgQAEAAAAlgCYAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_NAME>
N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GEEHOLRSGZPBSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
371.282

> <PUBCHEM_MOLECULAR_FORMULA>
C24H37NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
371.565

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCO

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
6

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  1
17  18  1
19  21  1
22  23  1
24  26  1
6  9  1

$$$$
135337
  -OEChem-03101714362D

 53 56  0     1  0  0  0  0  0999 V2000
    3.4022   -1.4701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    0.0789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7934   -0.4211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6594    0.0789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6594    1.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0173   -0.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9273    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6635    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -0.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  2 18  2  0  0  0  0
 25  3  1  1  0  0  0
  4 53  1  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 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 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 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 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13S)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(3S,10R,13S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14?,15?,16?,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZWCKYRVOZZJNM-INNQQZFDSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
368.166

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.488

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.166

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  22  5
25  3  5
7  26  3
8  27  3
9  28  3

$$$$
23646379
  -OEChem-03101714362D

 54 57  0     1  0  0  0  0  0999 V2000
    3.4022   -1.4701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    0.0789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7934   -0.4211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6594    0.0789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6594    1.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0173   -0.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9273    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4643    0.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250   -0.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -2.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2 18  2  0  0  0  0
 25  3  1  1  0  0  0
  6 53  1  0  0  0  0
  6 54  1  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 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 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 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 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23646379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAQQAAADxSggAICAAAAAACIAqBSADAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfamic acid [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13S)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfamic acid [(3S,10R,13S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H29NO4S/c1-18-9-7-13(24-25(20,22)23)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H2,20,22,23)/t13-,14?,15?,16?,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGZGPYMGHNIKHG-INNQQZFDSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
367.182

> <PUBCHEM_MOLECULAR_FORMULA>
C19H29NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
367.504

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3C(C1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)N)C

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.182

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  22  5
25  3  5
7  12  3
8  15  3
9  14  3

$$$$
134506
  -OEChem-03101714362D

 49 52  0     1  0  0  0  0  0999 V2000
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9329    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
 21  2  1  6  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  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  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  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
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
134506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FMGSKLZLMKYGDP-HKQXQEGQSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
288.209

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.431

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@H](C4)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.209

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  2  6
3  22  6
4  23  5
5  24  6
6  17  5
7  18  5

$$$$
119783
  -OEChem-03101714362D

 31 31  0     0  0  0  0  0  0999 V2000
    8.5991    3.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0991    4.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  3  0  0  0  0
  7 22  1  0  0  0  0
  8  9  3  0  0  0  0
  8 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  4   2  -1   3  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
119783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAYAAAACAiBEAAwwILAAACAACRCQDCCAAAhAgAIiAAAZIgIIGLAkZGEIAhgkADIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-diazonioanilino)benzenediazonium;sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-diazonioanilino)benzenediazonium;sulfate

> <PUBCHEM_IUPAC_NAME>
4-(4-diazonioanilino)benzenediazonium;sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(4-diazoniophenyl)amino]benzenediazonium;sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-diazonioanilino)benzenediazonium;sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9N5.H2O4S/c13-16-11-5-1-9(2-6-11)15-10-3-7-12(17-14)8-4-10;1-5(2,3)4/h1-8,15H;(H2,1,2,3,4)/q+2;/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
PWNPMMOHQMWVPP-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
319.038

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
319.295

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NC2=CC=C(C=C2)[N+]#N)[N+]#N.[O-]S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NC2=CC=C(C=C2)[N+]#N)[N+]#N.[O-]S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  14  8
11  16  8
12  13  8
12  15  8
13  17  8
14  18  8
15  19  8
16  20  8
17  22  8
18  21  8
19  22  8
20  21  8

$$$$
21906940
  -OEChem-03101714362D

 48 51  0     1  0  0  0  0  0999 V2000
    9.0550    0.4215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6591   -0.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251   -0.0785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251    0.9215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8831   -0.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7931    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    0.4215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   -0.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5908   -0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367   -0.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  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  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  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
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 16 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
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  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
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21906940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGwAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
16-fluoranyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VHZXNQKVFDBFIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
290.205

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27FO

> <PUBCHEM_MOLECULAR_WEIGHT>
290.422

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCCC1=CCC3C2CCC4(C3CC(C4=O)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCCCC1=CCC3C2CCC4(C3CC(C4=O)F)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.205

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  3
3  8  3
4  11  3
5  10  3
6  16  3
7  18  3

$$$$
91668474
  -OEChem-03101714362D

 49 51  0     1  0  0  0  0  0999 V2000
    2.0000   -1.6275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.5141    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3912   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6151   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2612    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  2  0  0  0  0
 22  3  1  1  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 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 16 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 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  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
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
91668474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-olate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-olate

> <PUBCHEM_IUPAC_NAME>
sodium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(3S,8R,9S,10R,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27O2.Na/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3;/q-1;+1/t13-,14-,15-,16-,18-,19-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LMYJRUYXROWLJM-ZJTJBYBXSA-N

> <PUBCHEM_EXACT_MASS>
310.191

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27NaO2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.413

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)[O-])C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)[O-])C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.191

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_NONSTANDARDBOND>
1  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  3  5
4  23  6
5  24  5
6  25  6
7  18  5
8  19  5

$$$$
107243
  -OEChem-03101714362D

 16 16  0     1  0  0  0  0  0999 V2000
    2.8090   -0.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6180    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -0.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    0.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    1.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    1.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
72.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAACAAACBSgkAIyBIAABkCIAKhSgAICCAAkIAAIiAFGCMgNNjKENRqCWSCkwBELuYeIbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-furyl)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-furanyl)ethanol

> <PUBCHEM_IUPAC_NAME>
1-(furan-2-yl)ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(furan-2-yl)ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-furyl)ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UABXUIWIFUZYQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
112.052

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
112.128

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CO1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CO1)O

> <PUBCHEM_CACTVS_TPSA>
33.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  4  8
1  8  8
3  9  3
4  6  8
6  7  8
7  8  8

$$$$
