1536
  Mrv0541 02231215332D          

 24 27  0  0  1  0            999 V2000
    7.1353    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842   -0.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6697   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985    0.7601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9191   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6697    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 10  1  0  0  0  0
  3 22  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01536

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
AEMFNILZOJDQLW-QAGGRKNESA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.4085

> <EXACT_MASS>
286.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.486100850237102e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2052257389703

> <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,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.9289510033333337

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52163637857575

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816491550715536

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
83.60749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01536

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00569; DB07386

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Androstenedione

> <SYNONYMS>
4-Androstene-3,17-dione; 4-Androstenedione; Androst-4-ene-3,17-dione; Androstenedione; delta-4-Androstenedione

$$$$