Mrv2304 09202316322D          

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   -0.7144    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    5.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03709

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NCC#N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(C=C2)N2CCOCC2=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N6O3/c24-10-12-25-22(31)17-3-1-16(2-4-17)20-9-11-26-23(28-20)27-18-5-7-19(8-6-18)29-13-14-32-15-21(29)30/h1-9,11H,12-15H2,(H,25,31)(H,26,27,28)

> <INCHI_KEY>
GCOZTZVZABCZPR-UHFFFAOYSA-N

> <FORMULA>
C23H20N6O3

> <MOLECULAR_WEIGHT>
428.452

> <EXACT_MASS>
428.159688528

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3617973681349813

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36849291175855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(cyanomethyl)-4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <JCHEM_LOGP>
1.567901426333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.192376836964389

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16887825180701

> <JCHEM_PKA_STRONGEST_BASIC>
1.9751353520738566

> <JCHEM_POLAR_SURFACE_AREA>
120.24

> <JCHEM_REFRACTIVITY>
117.42099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(cyanomethyl)-4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03709

> <NAME>
Momelotinib M21 metabolite

> <CAS_NUMBER>
1841094-23-2

> <UNII>
98KDC0ZGX2

$$$$