98521
  -OEChem-05132405342D

 50 53  0     1  0  0  0  0  0999 V2000
    3.8114   -2.6772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.4209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.4209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.0791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.4209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.0859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    2.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    1.3133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    2.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    3.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    2.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    1.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    2.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  8  2  1  1  0  0  0
  2 49  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 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  1  0  0  0
 13 20  1  0  0  0  0
 14 16  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
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgIACAAAD0aAgAACAAAAAgCIAqBSAAAAAAAgAAAICAAAAkhAAAIAAAAAQAAEgAAIAYOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AGUNEISBPXQOPA-XMUHMHRVSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
334.1699578

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C)O)CCC4=C(C(=O)C=CC34C)Cl

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.1699578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  19  5
8  2  5
4  15  5
5  24  6
6  25  5
7  26  6

$$$$