GIN
  Mrv0541 02241213402D          

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    3.8497   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07831

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=CC=C(NC(=O)C2=CC=CC=C2NCC2=CNC(=O)C=C2)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)

> <INCHI_KEY>
SHSORWZDEKFFLP-UHFFFAOYSA-N

> <FORMULA>
C23H22F3N3O2

> <MOLECULAR_WEIGHT>
429.4349

> <EXACT_MASS>
429.166411578

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.459340912637988e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
43.13866092071982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.966345035000002

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.7946526095633

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.237408112194244

> <JCHEM_PKA_STRONGEST_BASIC>
2.1236454344219324

> <JCHEM_POLAR_SURFACE_AREA>
70.22999999999999

> <JCHEM_REFRACTIVITY>
117.84289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07831

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

$$$$