Mrv1652301221823162D          

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10000.694810001.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.558210000.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.967510000.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.697910000.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6979 9999.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4825 9999.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.482510000.8806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.737410001.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.543610001.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.096810001.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.904910001.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003777

> <DATABASE_NAME>
chemdb

> <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>
DBEPLOCGEIEOCV-WSBQPABSSA-N

> <FORMULA>
C23H36N2O2

> <MOLECULAR_WEIGHT>
372.5441

> <EXACT_MASS>
372.277678406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96406592965039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.909772548516713

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.525358357103858

> <JCHEM_PKA_STRONGEST_BASIC>
0.32840724851393277

> <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>
(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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4820

> <NAME>
Finasteride

> <CAS>
98319-26-7

> <SYNONYMS>
(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-ene-14-carboxamide; (5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide; Chibro-proscar; Finasterida; Finasteride  e; Finasteridum; Finastid; Finpecia; Propecia; Proscar; Prostide

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Food Toxin; Metabolite; Skin and Mucous Membrane Agent; Synthetic Compound; 5-alpha Reductase Inhibitor

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