440114
  -OEChem-02102015563D

 49 52  0     1  0  0  0  0  0999 V2000
   -4.6241    1.1993    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    0.1635    1.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.4223   -0.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5146   -0.8342   -0.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7546    0.3381   -0.9596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8100   -0.6848    0.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6053    0.5662   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4754   -0.9991   -0.5772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3976    1.7498   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -2.1314   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    1.7928    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -2.2285   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -1.8051    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.5212   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    0.3241    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.3914   -2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -1.0109    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -1.1555    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.6090   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.5460    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.2257    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    0.4073    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -0.8831   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -0.5679    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -1.1035   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    1.9279   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    2.5934   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -2.9960   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -2.2092    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.8487    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    2.7139   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -3.1360   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -2.3623   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -2.6917    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.1174   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    2.4827   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.4513   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.3720   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    1.3648   -2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    0.2399   -3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -1.8873    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.0665    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.3150    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -1.5129    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -0.2335   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    1.5179   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    0.6087   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    1.7349    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    2.3420    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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  9  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  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  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
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 13 34  1  0  0  0  0
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 17 21  1  0  0  0  0
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 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07375

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RAJWOBJTTGJROA-QJISAEMRSA-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)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
RAJWOBJTTGJROA-QJISAEMRSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.791660142238094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.9747853383333336

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.108868634299542

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
82.78079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
1

$$$$