223998
  -OEChem-05181317192D

 40 43  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  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    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
    9.4586    0.3575    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
    6.1968    0.8575    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
    6.1968   -0.1425    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
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.9195   -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
    5.9847    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
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -1.9878    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
    6.1832   -2.8317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 35  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  6  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
223998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBUAAAGgAACAAADxSgmAIyBsAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeAwPAP4AADAAAQAADAAAYAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(13S,14S,17R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(13S,14S,17R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_NAME>
(13S,14S,17R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(13S,14S,17R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13S,14S,17R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYWZPRVUQHMJFF-KSZLIROESA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
268.14633

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
268.3502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3=C([C@@H]1CC[C@H]2O)C=CC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.14633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  6
12  14  8
13  16  8
14  15  8
14  17  8
15  16  8
15  18  8
17  19  8
18  20  8
19  20  8
3  11  5
4  21  6
9  12  8
9  13  8

$$$$