C52
  Mrv0541 02241213292D          

 29 32  0  0  0  0            999 V2000
    1.2569   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    0.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    0.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    2.5413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    1.7163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.7163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  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
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 15  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 26 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07528

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C2=CC3=C(C=C2)N=C(N)N=C3)C(=O)N(C=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)

> <INCHI_KEY>
HXUZQEYFKAZBPX-UHFFFAOYSA-N

> <FORMULA>
C21H15F3N4O

> <MOLECULAR_WEIGHT>
396.3652

> <EXACT_MASS>
396.119795737

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00801088514300622

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34883689741096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.9894707546666677

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.463374221912492

> <JCHEM_PKA_STRONGEST_BASIC>
3.925235205201195

> <JCHEM_POLAR_SURFACE_AREA>
72.11

> <JCHEM_REFRACTIVITY>
104.81630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one

$$$$