129041023
  -OEChem-10261720063D

 39 41  0     0  0  0  0  0  0999 V2000
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    0.4252   -1.6353    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7662    3.1050    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.3930   -0.4214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    1.8937    0.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    0.7491    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -0.5129    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    0.6695    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.4390    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    0.8534    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.4430   -1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -0.1438   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    2.0152    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -1.7232   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039    0.6550   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    1.7500   -2.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -0.7776    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -0.0256   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -1.7426   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.5549   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.2930    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683   -0.5410   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -1.1748    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    0.3325   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -0.4072   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    2.7373    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    1.5777   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6017   -1.5787    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01686

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O3/c1-2-21(11-7-4-3-5-8-11)18(24)15-16(22)14-12(19)9-6-10-13(14)20-17(15)23/h3-10H,2H2,1H3,(H2,20,22,23)

> <INCHI_KEY>
PRSDPSUTNKQSOJ-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O3

> <MOLECULAR_WEIGHT>
342.78

> <EXACT_MASS>
342.0771201

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80754750574551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-ethyl-4-hydroxy-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.690059128333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.520490582876654

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.009836809050652

> <JCHEM_PKA_STRONGEST_BASIC>
-2.546582468110994

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
94.19239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-ethyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$