8ST
  Mrv0541 02241213202D          

 24 26  0  0  0  0            999 V2000
   -1.2169    3.6365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    0.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    0.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -0.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07288

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(NC(=O)C2=C(NCC3=CC=NC=C3)C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)

> <INCHI_KEY>
GGPZCOONYBPZEW-UHFFFAOYSA-N

> <FORMULA>
C19H16ClN3O

> <MOLECULAR_WEIGHT>
337.803

> <EXACT_MASS>
337.098189856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010379633664358715

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14267063208439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-2-{[(pyridin-4-yl)methyl]amino}benzamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.298754115666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.964794129155194

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.843243099147774

> <JCHEM_PKA_STRONGEST_BASIC>
5.020757021688463

> <JCHEM_POLAR_SURFACE_AREA>
54.02

> <JCHEM_REFRACTIVITY>
99.0458

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

$$$$