13472
  -OEChem-02102015543D

 45 48  0     1  0  0  0  0  0999 V2000
    4.8487    1.0947   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -0.0591   -1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -0.7822    0.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9540   -0.7017   -0.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2545    0.4616   -0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7363    0.5645    0.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6899    0.4437    0.6264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5293    1.7915    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    1.7734   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -1.8312   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -2.0913    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386    0.2547   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -1.2424   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -0.9202    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -2.1330    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.6985    1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.6553    2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    1.5781    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.0736   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.4305   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    0.0882   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.7596    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.6506   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    0.3759   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    2.0319    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    2.6205   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    1.7600   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    2.7050   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.7474   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -2.0799    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -2.9479    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -2.2089   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -1.4715   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -1.5830   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -2.1753    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -3.0616    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    0.7542    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.1325    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    1.6110    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    0.5330    2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -0.0524    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    1.6625    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    2.5952    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -2.0550   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    2.2867   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  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
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M  END
> <DATABASE_ID>
DB07373

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
LUJVUUWNAPIQQI-QAGGRKNESA-N

> <FORMULA>
C19H24O2

> <MOLECULAR_WEIGHT>
284.3927

> <EXACT_MASS>
284.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.111530859676855e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.447537154843964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.926774492999999

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.385996445732093

> <JCHEM_PKA_STRONGEST_BASIC>
-5.000703377792103

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
84.70079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
1

$$$$