Mrv1572001111621102D          

 23 25  0  0  0  0            999 V2000
   -1.4297    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    1.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8596    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8596   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1447   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11366

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(=O)C1=C(O)C2=C(C=CC=C2)N(C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3

> <INCHI_KEY>
SGOOQMRIPALTEL-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O3

> <MOLECULAR_WEIGHT>
308.337

> <EXACT_MASS>
308.116092383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.607103261502864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.593272566

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0309706756588035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.392481646519763

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
87.75490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linomide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11366

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Roquinimex

> <SYNONYMS>
Linomide; Roquinimex

$$$$