118191391
  -OEChem-04012213343D

 52 55  0     0  0  0  0  0  0999 V2000
    1.5723   -4.2757   -0.0016 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -4.3260   -2.0776 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -3.5861   -0.5525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021    4.0257   -1.5181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    1.3336    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -2.8299    2.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.6567   -1.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -1.9946   -1.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -0.7575   -0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    0.0530    0.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631   -1.9577    2.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    2.3829    3.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    0.0073   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.9638   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.0716   -1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -2.1760   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    0.4660   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    1.4798   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.2758    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    0.3362    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -3.5459   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    1.2377   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    1.0855    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    1.8047   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -0.3757    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -0.7894    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    2.3277   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -0.8540    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7580    2.0417   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    2.3018    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    0.1214    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.4602    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    3.2687   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    3.1254   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866   -1.9438    2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    1.9694    2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    0.6964   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -0.8445   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7558    1.8895   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    1.9442   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    1.8124   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    2.4716   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -1.4233    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -1.5376    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.4675   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214    1.9520   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    3.3476    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928   -0.5474    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16758

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BKLJDIJJOOQUFG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$