5284533
  -OEChem-04252411502D

 52 55  0     1  0  0  0  0  0999 V2000
    5.6489   -2.9775    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    1.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    2.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  9  2  1  6  0  0  0
  2 46  1  0  0  0  0
  3 19  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 14  1  0  0  0  0
  9 19  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 14  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 18  1  0  0  0  0
 13 20  1  1  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 21  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
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 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgIACAAAD0aAgAACAAAAAgCIAqBSAAIAAAAgAAAACAFAAkgIABIBAAAAQAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUHJZBBCZGVNDZ-TTYLFXKOSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
362.1648724

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27ClO3

> <PUBCHEM_MOLECULAR_WEIGHT>
362.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.1648724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  20  5
9  2  6
5  15  5
6  26  6
7  27  5
8  28  6

$$$$