Mrv1909 02072021312D          

 25 28  0  0  0  0            999 V2000
    0.0797   -1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.1680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6347   -0.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0797    0.0694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7941   -0.3429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0797    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    1.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -1.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    0.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.0694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5086   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5086    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -1.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3 13  1  0  0  0  0
  4  3  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  1  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  6  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6 21  1  0  0  0  0
  6 20  1  1  0  0  0
  7 10  1  0  0  0  0
 21  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
  3 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01451

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01451

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
1-Androstenedione

> <SYNONYMS>
5alpha-androst-1-ene-3,17-dione

$$$$