6013
 OpenBabel05082101102D

 49 52  0  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  2  0  0  0  0  0  0  0  0  0
    7.3931    0.8575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.6493    0.0000 C   0  0  2  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  2  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
    8.9229    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6909    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
    3.8242   -0.0852    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
    2.8763   -0.6132    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
    2.8680   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.2825    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
    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
    4.2324    0.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.3968    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
    2.6718   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8606    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
  1 49  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  6  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  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  1  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  6  0  0  0
 11 13  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  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 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6013

>  <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MUMGGOZAMZWBJJ-DYKIIFRCSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
288.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.20893

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  1  5
3  22  6
4  16  5
5  23  5
6  24  6
7  18  5

$$$$
