242
  Mrv0541 02241213052D          

 31 34  0  0  0  0            999 V2000
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   -1.5921   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -2.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -1.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -2.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6947   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -1.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -3.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -3.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1236   -5.1513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9486   -4.3263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06925

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1C1=CC=C2N=C(N)N=CC2=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)

> <INCHI_KEY>
YEIASMOUYNOXGA-UHFFFAOYSA-N

> <FORMULA>
C23H17F3N4O

> <MOLECULAR_WEIGHT>
422.4025

> <EXACT_MASS>
422.135445801

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01037587150353395

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02791643110236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
5.405302645000001

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.803023473918945

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.521876991945016

> <JCHEM_PKA_STRONGEST_BASIC>
4.0386219862377795

> <JCHEM_POLAR_SURFACE_AREA>
80.9

> <JCHEM_REFRACTIVITY>
115.1315

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06925

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

$$$$