579094
  -OEChem-05082412392D

 49 52  0     1  0  0  0  0  0999 V2000
    8.6500    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.6425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.8575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.1425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -0.6493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.1623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6909    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9229    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -0.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -0.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -2.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 48  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  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 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
579094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAKBSAAAAAAAgAAAICAEAAEgAEBIAAAAAQAAEgAAIAYOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-oxidanyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OKJCFMUGMSVJBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
288.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2O)CCC4C3(C=CC(=O)C4)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  3
13  15  3
3  11  3
4  12  3
5  16  3
6  9  3
7  17  3

$$$$