54717876
  -OEChem-10261720063D

 40 42  0     0  0  0  0  0  0999 V2000
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   -0.0657    2.6714   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    0.3190   -1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -2.5797   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    1.8457    0.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -0.0680    0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.7242    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -0.5457   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    0.3572   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -0.7046   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    1.7233   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    0.2035   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    0.8597    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.6494   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    3.1651    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.4993    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082   -0.2440    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -0.2370    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -0.1848    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.4378   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270   -1.0735    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    0.2760   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -1.2354    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -0.5606   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    1.8212    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -2.6439   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    3.9320    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    3.1453    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    3.4432   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -0.1132    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2394    0.1441    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.4350    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9936   -3.3695   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  2  0  0  0  0
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  5 15  1  0  0  0  0
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 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01692

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TXDLBIHXLIOKOO-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)N(C2=C1C([H])=C(O)C([H])=C2[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O4/c1-19(11-6-4-3-5-7-11)17(23)15-16(22)13-10-12(21)8-9-14(13)20(2)18(15)24/h3-10,21-22H,1-2H3

> <INCHI_KEY>
TXDLBIHXLIOKOO-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O4

> <MOLECULAR_WEIGHT>
324.336

> <EXACT_MASS>
324.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.74427132730941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dihydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.2897072443333335

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.221143125711063

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.656163612436423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3846981463357313

> <JCHEM_POLAR_SURFACE_AREA>
81.08

> <JCHEM_REFRACTIVITY>
89.73580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dihydroxy-N,1-dimethyl-2-oxo-N-phenylquinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$