11196935
  -OEChem-02072016313D

 47 50  0     1  0  0  0  0  0999 V2000
    4.9868    1.1276   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    0.0523   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.7891    0.2761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1753    0.4589   -0.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0553   -0.6911   -0.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7932    0.5721    0.1724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6594    0.4099    0.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5805    1.7881    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -0.9436   -0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0405   -2.1027   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    1.7851   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -1.8184   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -2.1614    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    0.2787   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -1.2149   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    0.6845    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    0.5702    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -1.0595    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.5280   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    0.1214   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    1.4038   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.7811    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    0.3955   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.6248   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    2.0117    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    2.6237   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.9619   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -2.9548    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -2.2238   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.7879   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    2.7148   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -2.7284   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -2.0816    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -3.0814   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.2302    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053   -1.4284   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -1.5586   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    1.5979    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.7240    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.1480    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    1.5472    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.5065    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -0.1917    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509   -1.1216    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -1.9670   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    2.5133   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    2.2443   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  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  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01451

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WJIQCDPCDVWDDE-WZNAKSSCSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/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/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
WJIQCDPCDVWDDE-WZNAKSSCSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2563444883600425e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19569646813309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.9726088280000003

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.899736605482941

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
83.87409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
1

$$$$