104880
  -OEChem-04262404182D

 43 46  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
    7.3931   -0.0785    0.0000 C   0  0  2  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
    6.5271   -0.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.0785    0.0000 C   0  0  2  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
    5.6610    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.5854    0.0000 C   0  0  1  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
    8.3393    1.2262    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
    7.3931    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6200    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
    4.7587    0.4146    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
    3.8242   -0.0213    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
    2.8763   -0.5493    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
    7.4830   -0.9238    0.0000 H   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
    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
    5.4490    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.8138    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
    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
    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
    7.0836   -1.9238    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
    5.6475   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.5986    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
    2.3430   -0.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  6  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
  9 18  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 12  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIABIAAQAAAAAAgAAIgYMIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8<I>H</I>-cyclopenta[a]phenanthrene-3,17-dione

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O2/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/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DKVSUQWCZQBWCP-QAGGRKNESA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
282.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C=CC4=CC(=O)C=CC34C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)C=C[C@]34C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.161979940

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  22  6
4  13  5
5  23  5
6  24  6
9  16  5

$$$$