Mrv2304 09202317322D          

 26 28  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBMET03719

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(NC2=NC(=CC=N2)C2=CC=C(C=C2)C(=O)NCC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N6O/c20-10-12-22-18(26)14-3-1-13(2-4-14)17-9-11-23-19(25-17)24-16-7-5-15(21)6-8-16/h1-9,11H,12,21H2,(H,22,26)(H,23,24,25)

> <INCHI_KEY>
IAOCNVXPAVHLPY-UHFFFAOYSA-N

> <FORMULA>
C19H16N6O

> <MOLECULAR_WEIGHT>
344.378

> <EXACT_MASS>
344.138559159

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.359221738971442

> <JCHEM_AVERAGE_POLARIZABILITY>
36.41208146646379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(4-aminophenyl)amino]pyrimidin-4-yl}-N-(cyanomethyl)benzamide

> <JCHEM_LOGP>
1.982845522

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.864455897105785

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.04140531477906

> <JCHEM_PKA_STRONGEST_BASIC>
4.780374597981337

> <JCHEM_POLAR_SURFACE_AREA>
116.72

> <JCHEM_REFRACTIVITY>
99.65809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[(4-aminophenyl)amino]pyrimidin-4-yl}-N-(cyanomethyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03719

> <NAME>
Momelotinib M17 metabolite

> <UNII>
D3N4Z27FYS

$$$$