D23
  Mrv0541 02241213322D          

 26 28  0  0  0  0            999 V2000
   -2.8316   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -0.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -2.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -0.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -2.5365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -2.8385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.4095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07612

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NC1=NC(=NC2=C1C=C(C=C2)C1=CC=CC(N)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)

> <INCHI_KEY>
XQKJVNGGVLHNLA-UHFFFAOYSA-N

> <FORMULA>
C19H19F3N4

> <MOLECULAR_WEIGHT>
360.3762

> <EXACT_MASS>
360.156181243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008984586427132401

> <JCHEM_AVERAGE_POLARIZABILITY>
35.946963159820854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.981863252666668

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.541085942639437

> <JCHEM_PKA_STRONGEST_BASIC>
3.954414455133102

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
98.58460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07612

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE

$$$$