1481
  Mrv0541 02231215312D          

 25 28  0  0  1  0            999 V2000
    7.1353    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3842   -0.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985    0.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6697   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -0.5356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3842    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.9588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8790   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3604    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -2.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  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  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  6  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01481

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](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/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/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
OKJCFMUGMSVJBG-ABEVXSGRSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3062794876096181e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.91414256025034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4090811223333346

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.377705257051634

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839499503593189

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01481

> <DRUG_GROUPS>
experimental; illicit; investigational

> <GENERIC_NAME>
1-Testosterone

> <SYNONYMS>
1-T; 1-Testo; 17beta-hydroxy-5alpha-androst-1-en-3-one; Androstendolone; delta1-Dihydrotestosterone

$$$$