Mrv1652305221920562D          

 32 35  0  0  1  0            999 V2000
    5.9957   -2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 17 20  1  6  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  6  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  5  1  6  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  4  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 14 28  1  6  0  0  0
 15 29  1  1  0  0  0
 16 30  1  1  0  0  0
 17 31  1  1  0  0  0
 32 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022782

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4([H])N=C(O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(O)=NC(C)(C)C

> <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>
DBEPLOCGEIEOCV-SKTQUGAYSA-N

> <FORMULA>
C23H36N2O2

> <MOLECULAR_WEIGHT>
372.5441

> <EXACT_MASS>
372.277678406

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.030584809192966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S)-N-tert-butyl-5-hydroxy-2,15-dimethyl-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,5-diene-14-carboximidic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
3.970226779963408

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.9349049999710255

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861557822967068

> <JCHEM_PKA_STRONGEST_BASIC>
6.234916761422814

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
109.23939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15S)-N-tert-butyl-5-hydroxy-2,15-dimethyl-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,5-diene-14-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022782

> <GENERIC_NAME>
Finasteride

$$$$