54682853
  -OEChem-10261720063D

 36 38  0     0  0  0  0  0  0999 V2000
    0.9513   -1.9444   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.5470   -1.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    2.6817    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.0545    0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.7293    0.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.6006   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.3830   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.6227    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -0.6935   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.3021   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    1.6937    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -1.6905   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -0.1573    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    0.7646    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -1.5533   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   -0.3272    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.3255    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   -1.0520    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706    0.6389   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725   -1.1505    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.5406   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -0.3542   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    2.6057    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -2.6646   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    1.7182    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -2.4050   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235   -0.2228    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.3922    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.0514    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    0.2502    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.6968    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544    1.4057   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -2.6113   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9721   -0.4285   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
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  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01693

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$