Mrv1652310211600382D          

 34 37  0  0  0  0            999 V2000
   -2.9353    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -3.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -3.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1480   -3.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607   -2.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217   -5.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964   -5.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -4.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -5.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    1.6847    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  3  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12504

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CCC(=CC1)C1=C(NC(=O)C2=NC=C(N2)C#N)C=CC(=N1)C1CC(C)(C)OC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)

> <INCHI_KEY>
BNVPFDRNGHMRJS-UHFFFAOYSA-N

> <FORMULA>
C27H35N5O2

> <MOLECULAR_WEIGHT>
461.61

> <EXACT_MASS>
461.279075387

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.55194835951487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-cyano-N-[2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-1H-imidazole-2-carboxamide

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
4.530738213776087

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.779598019333076

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.807077822098286

> <JCHEM_PKA_STRONGEST_BASIC>
4.19323862307559

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
134.61520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-cyano-N-[2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-3H-imidazole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12504

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JNJ-40346527

$$$$