9324
 OpenBabel05082101102D

 57 60  0  0  1  0  0  0  0  0999 V2000
    5.6489   -3.4869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10  2  1  6  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9324

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
827

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgIAAAAAD0aAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAkgIABIBAAQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

>  <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-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl] acetate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QMBJSIBWORFWQT-DFXBJWIESA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
404.175437

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H29ClO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
404.9

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

>  <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)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
60.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.175437

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <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>
14  21  5
10  2  6
6  16  5
7  29  6
8  30  5
9  31  6

$$$$
