2901
  Mrv0541 02231216322D          

 21 24  0  0  0  0            999 V2000
    1.1883    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02901

> <DATABASE_NAME>
drugbank

> <SMILES>
CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3

> <INCHI_KEY>
InChIKey=NVKAWKQGWWIWPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17381436111259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
290.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4112576326666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
290.4403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915294840951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.6031

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02901

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dihydrotestosterone

> <SYNONYMS>
17beta-Hydroxy-5alpha-androstan-3-one; Androstanolone; Stanolone

$$$$