Mrv1909 12152018162D          

 31 34  0  0  0  0            999 V2000
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    6.8063   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760   -3.8750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -2.6111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383   -3.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508   -4.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258   -4.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9270   -2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343   -2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9662   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8848   -2.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3735   -1.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1487   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8327   -1.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4828   -1.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2558   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0562   -3.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2632   -3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6697   -2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2431   -4.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2006   -2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4775   -2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -3.5252    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  8 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16241

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1(CC1)C1=CC=C(CC(=O)NC2=NN(CC3=NC=C(C=C3)C#N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)

> <INCHI_KEY>
LSYANGLAZUZYFX-UHFFFAOYSA-N

> <FORMULA>
C22H18F3N5O

> <MOLECULAR_WEIGHT>
425.415

> <EXACT_MASS>
425.146344709

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.918091630538991e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.26564051520555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.9577398199999996

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.296381602281786

> <JCHEM_PKA_STRONGEST_BASIC>
1.2450266041559106

> <JCHEM_POLAR_SURFACE_AREA>
83.6

> <JCHEM_REFRACTIVITY>
120.31110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16241

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Apinocaltamide

> <SYNONYMS>
Benzeneacetamide, N-[1-[(5-cyano-2-pyridinyl)methyl]-1H-pyrazol-3-yl]-4-[1-(trifluoromethyl)cyclopropyl]-; N-(1-((5-CYANOPYRIDIN-2-YL)METHYL)-1H-PYRAZOL-3-YL)-2-(4-(1-(TRIFLUOROMETHYL)CYCLOPROPYL)-PHENYL)ACETAMIDE; N-[1-(5-Cyano-pyridin-2-ylmethyl)-1H-pyrazol-3-yl]-2-[4-(1-trifluoromethyl-cyclopropyl-phenyl]-acetamide; N-[1-[(5-Cyano-2-pyridinyl)methyl]-1H-pyrazol-3-yl]-4-[1-(trifluoromethyl)cyclopropyl]benzeneacetamide; N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2- {4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide

$$$$