Mrv1718010261720062D          

 35 37  0  0  0  0            999 V2000
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    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 19  1  0  0  0  0
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  4 23  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01693

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC1=C(C(=O)N(C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C(=O)NC2=C1C([H])=C([H])C([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O3/c1-19(11-7-3-2-4-8-11)17(22)14-15(20)12-9-5-6-10-13(12)18-16(14)21/h2-10H,1H3,(H2,18,20,21)

> <INCHI_KEY>
ZZCUZAQEHJPLGL-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O3

> <MOLECULAR_WEIGHT>
294.31

> <EXACT_MASS>
294.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.678636641353087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.729206497333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.698809162721602

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0287597871502525

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7640695526632024

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
84.63900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-methyl-2-oxo-N-phenyl-1H-quinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01693

> <NAME>
4-hydroxy-N-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

$$$$