Mrv1718008221813092D          

 21 24  0  0  0  0            999 V2000
    2.4402    1.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.0419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4034    0.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6889   -0.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0254    0.0419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7761   -0.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6889    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.1183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1839   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -1.2412    0.0000 C   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  1  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00624

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
MUMGGOZAMZWBJJ-DYKIIFRCSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.875628274645216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52379863216175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883941123357545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.42979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00624

> <SECONDARY_ACCESSION_NUMBERS>
APRD00433; DB05720; DB05275

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Testosterone

> <SYNONYMS>
17beta-hydroxy-4-androsten-3-one; 4-androsten-17β-ol-3-one; Testosteron; Testosterona; Testostérone; Testosterone; Testosteronum; Virosterone

> <PRODUCTS>
AndroGel; Androderm; Androgel; Axiron; Fortesta; Intrinsa; Livensa; Malogen Aqueous 100 Sus 100mg/ml; Natesto; Natesto nasal gel; Striant; Taro-testosterone Gel; Testim; Testim 1%; Testo-100; Testopel; Testosterone; Testosterone / Anastrozole; Testosterone / Cholesterol; Testosterone 12.5 mg; Testosterone Gel, 1%; Testosterone Micro; Testozole; Vogelxo

> <INTERNATIONAL_BRANDS>
Andronate 100; Andronate 200; Andropatch; Andropository 200; Andryl 200; Bio-T-Gel; Nebido; Sustanon; Synandrol F; Testamone 100; Testaqua IM; Testoderm; Testoderm TTS; Testogel; Testolin; Testopatch; Testopel Pellets; Testrin-P.A; Testro AQ; Virormone

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