6128
  -OEChem-08290815432D

 47 50  0     1  0  0  0  0  0999 V2000
    8.6500    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  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 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
 20 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
3

> <PUBCHEM_EXACT_MASS>
286.19328

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
286.40854

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.19328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10

> <PUBCHEM_BONDANNOTATIONS>
3  22  5
4  23  6
5  24  6
6  17  5
7  18  5

$$$$

