1216
  Mrv0541 02231215192D          

 31 34  0  0  1  0            999 V2000
    6.5853    1.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.4093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    1.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.6783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0994    0.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -1.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -0.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8800    0.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6572   -2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9841    1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -2.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  1  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  6  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01216

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

> <INCHI_KEY>
InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.92500688556109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.277678406

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.073512022666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MASS>
372.5441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.90977254859348

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.525358358611708

> <JCHEM_PKA_STRONGEST_BASIC>
2.216285854977566

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
108.196

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
finasteride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01216

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Finasteride

> <SYNONYMS>
Finasterida; Finasteridum

> <BRANDS>
Finastid; Finpecia; Propecia; Proscar

$$$$