9797919
  -OEChem-10051720593D

 40 42  0     0  0  0  0  0  0999 V2000
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    1.8606    0.4593    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    1.1166    0.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -4.4016   -0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    1.8555    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    2.4064   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.1486    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -1.6383    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    2.6857    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.7876   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    1.5664   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    4.0669    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    4.6179    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    0.2765    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -2.1883   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -2.4530    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -0.1969   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -0.0525    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -3.5679   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801   -3.8210    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.0246   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -0.8802    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -1.3663    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.0692    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    0.2549   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -0.1256   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    2.3049    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1321    5.6934    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    1.4227    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -1.5735   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB07288

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GGPZCOONYBPZEW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$