Mrv1652310211601002D          

 41 45  0  0  0  0            999 V2000
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   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -4.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -4.9405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -4.0338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -5.6748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3955   -6.6842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -6.5016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -5.5318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12580

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC(=CC(CN2N=NC(=C2C2=CC=NC=C2)C2=NC=CC=C2C(=O)C2=CC=CC=C2Cl)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2

> <INCHI_KEY>
CAVRKWRKTNINFF-UHFFFAOYSA-N

> <FORMULA>
C28H16ClF6N5O

> <MOLECULAR_WEIGHT>
587.91

> <EXACT_MASS>
587.0947568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.0820249924611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-5-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl)-3-(2-chlorobenzoyl)pyridine

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
7.114605471666668

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.2050626661643555

> <JCHEM_POLAR_SURFACE_AREA>
73.56

> <JCHEM_REFRACTIVITY>
150.3508

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-5-(pyridin-4-yl)-1,2,3-triazol-4-yl)-3-(2-chlorobenzoyl)pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12580

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tradipitant

> <SYNONYMS>
Tradipitant

$$$$