Mrv1909 02102020562D          

 25 28  0  0  0  0            999 V2000
   -1.3390   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0837   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -0.4200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0837   -0.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6315   -0.4200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0837    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5142   -0.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2995   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -0.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    0.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 20  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  6  0  0  0
  7  8  1  0  0  0  0
  8 21  1  1  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
 23  3  2  0  0  0  0
 24 17  2  0  0  0  0
  5 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07375

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etiocholanedione

> <SYNONYMS>
5beta-androstane-3,17-dione; 5β-androstane-3,17-dione; Etiocholane-3,17-dione

$$$$