Mrv1909 04012217342D          

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   -1.3352   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2295    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2620    2.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1198   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3748    0.4306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16758

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC(=O)C2=CC(=NC3=C2C=CC(F)=C3)C(N)=O)C(=NN1CC1=CC=C(C=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36)

> <INCHI_KEY>
BKLJDIJJOOQUFG-UHFFFAOYSA-N

> <FORMULA>
C24H16F4N6O2

> <MOLECULAR_WEIGHT>
496.426

> <EXACT_MASS>
496.127086431

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3751192600596915

> <JCHEM_AVERAGE_POLARIZABILITY>
44.075288620475796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N4-{1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}-7-fluoroquinoline-2,4-dicarboxamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.073667327000001

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.54568772108823

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.465811354634361

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2428427030438691

> <JCHEM_POLAR_SURFACE_AREA>
126.69000000000001

> <JCHEM_REFRACTIVITY>
134.42460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-{1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl}-7-fluoroquinoline-2,4-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BAY-876

> <SYNONYMS>
BAY 876; BAY876

$$$$