Mrv2304 09202317132D          

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    0.0000    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03712

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)CNC(=O)C1=CC=C(C=C1)C1=NC(NC2=CC=C(C=C2)N2CCOCC2=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N6O4/c24-20(30)13-26-22(32)16-3-1-15(2-4-16)19-9-10-25-23(28-19)27-17-5-7-18(8-6-17)29-11-12-33-14-21(29)31/h1-10H,11-14H2,(H2,24,30)(H,26,32)(H,25,27,28)

> <INCHI_KEY>
BJJIJMPGZOSUPK-UHFFFAOYSA-N

> <FORMULA>
C23H22N6O4

> <MOLECULAR_WEIGHT>
446.467

> <EXACT_MASS>
446.170253212

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9031121885747897

> <JCHEM_AVERAGE_POLARIZABILITY>
45.95425532581988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]formamido}acetamide

> <JCHEM_LOGP>
0.7030099459999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.573195063707617

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.199313488014655

> <JCHEM_PKA_STRONGEST_BASIC>
1.9829559431866135

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
120.26389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]formamido}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03712

> <NAME>
Momelotinib M8 metabolite

> <UNII>
UA74B6U7VS

$$$$