54676449
  -OEChem-10261720063D

 36 38  0     0  0  0  0  0  0999 V2000
    0.3503   -1.8872   -0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    2.7578    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.4132   -1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    1.5085    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.1698    0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.2430    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.8699   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    0.4773   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -0.7193   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    1.6793    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556    0.0829    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -2.1163   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    2.6626    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.6349   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -1.1587    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -2.2590   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -0.2758    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    0.4851   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667   -1.1408    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    0.3810   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575   -1.2449    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262   -0.4840    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    0.9140    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -3.0057   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    2.8540    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    2.4686    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    3.5648    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374   -1.2625    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -3.2271   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6088   -2.5894   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    1.1752   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -1.7394    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1092   -0.5651    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
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 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01694

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
SCIYKTDXFNBCIV-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O3

> <MOLECULAR_WEIGHT>
294.31

> <EXACT_MASS>
294.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.82113375979553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.729206497333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.281065807005017

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.00064746460353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.845146261930073

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
84.63900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$