166576
  -OEChem-05082405532D

 46 49  0     1  0  0  0  0  0999 V2000
    3.8114   -2.7406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.1493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    2.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    1.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.9775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    2.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  9  2  1  1  0  0  0
  2 44  1  0  0  0  0
  3 21  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 22  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  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 18  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 13 33  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
 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 20  2  0  0  0  0
 18 19  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 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgIACAAADxaggAICAAAAAgCIAoBQAAAAAAAgAAAACAEAAkhAEBIBAAAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25ClO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h10-12,14,16,21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZDDFAQVVGFDJP-YGRHGMIBSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
308.1543077

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34)Cl

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.1543077

> <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>
12  32  5
9  2  5
4  22  6
5  15  5
6  23  5
7  24  6

$$$$