60900
  -OEChem-05102415482D

 54 57  0     1  0  0  0  0  0999 V2000
    5.0182    0.2562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.9902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.5791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    0.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.4902    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.5098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.0098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.7949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.4902    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9229   -0.0098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.0167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5431   -2.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -1.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -0.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757    2.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928    3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  2 16  1  0  0  0  0
 21  3  1  6  0  0  0
 13  4  1  6  0  0  0
  4 48  1  0  0  0  0
 17  5  1  6  0  0  0
  5 49  1  0  0  0  0
  6 23  2  0  0  0  0
  7 27  1  0  0  0  0
  7 54  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
845

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAGAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwIACAAAD1eggEICAAAAAgCIAqBSAAIAAAAgAAAICEFAAkgBEBYBAQAAQAAFoAAJAYPI6PSPgAAAAAAAAACIAARAACIACYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,9R,16R,17S)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>,9<I>R</I>,16<I>R</I>,17<I>S</I>)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,9R,16R,17S)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,9R,16R,17S)-9,11-dichloro-6-fluoro-17-glycoloyl-16,17-dihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,11-12,14-16,25,27,29H,6-9H2,1-2H3/t11?,12?,14-,15?,16+,18?,19?,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTWKPILBIUBMDS-XUGJZZNUSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
446.1063074

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25Cl2FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
447.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CC(C4=CC(=O)C=CC43C)F)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC([C@]3(C(C1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=O)C=CC43C)F)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.1063074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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  1  6
10  15  3
11  19  3
18  24  3
16  2  3
21  3  6
13  4  6
17  5  6
9  20  3

$$$$