MUH
  Mrv0541 02241213562D          

 33 36  0  0  0  0            999 V2000
    4.3178   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757    2.8796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    3.1816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    1.7526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -2.8954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -4.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -4.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -2.8954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -4.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -0.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 26  1  0  0  0  0
 21 26  1  0  0  0  0
 21 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 32  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08221

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1NC1=NC=CC=C1C1=CC=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)

> <INCHI_KEY>
NESXBRNDMQUVNG-UHFFFAOYSA-N

> <FORMULA>
C24H18F3N5O

> <MOLECULAR_WEIGHT>
449.4278

> <EXACT_MASS>
449.146344838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007372139687670126

> <JCHEM_AVERAGE_POLARIZABILITY>
43.958095716672354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
5.382676698666668

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.865390828921848

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.059304795021129

> <JCHEM_PKA_STRONGEST_BASIC>
4.868622797963066

> <JCHEM_POLAR_SURFACE_AREA>
79.80000000000001

> <JCHEM_REFRACTIVITY>
120.67770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE

$$$$