Mrv0541 04191212172D          

 42 46  0  0  1  0            999 V2000
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    5.5645   -6.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2766   -5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9851   -6.4614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6938   -6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106   -6.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -5.2247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4142   -5.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4312   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1229   -6.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062   -4.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481   -4.4139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1310   -5.2449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9161   -5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184   -4.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437   -4.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1437   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   -4.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478   -3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -2.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3767   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3694   -4.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984   -4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0885   -2.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897   -2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937   -6.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8047   -1.7086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3758   -1.7066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867   -1.2921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7349   -4.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3586   -5.8287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7874   -5.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0768   -6.2421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5 23  1  1  0  0  0
 10 18  1  0  0  0  0
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 11 15  1  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  2  3  1  0  0  0  0
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  5  9  1  0  0  0  0
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 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01126

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=JWJOTENAMICLJG-QWBYCMEYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12870007399721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
528.221147444

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H30F6N2O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.792817784000001

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
528.5297

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.400348116718117

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.561340514066647

> <JCHEM_PKA_STRONGEST_BASIC>
2.172701917237566

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
127.89620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dutasteride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01126

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dutasteride

$$$$