Mrv1909 01132020052D          

 26 28  0  0  0  0            999 V2000
    3.7099    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -2.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.4362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
  4 13  1  0  0  0  0
  2 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 25  2  0  0  0  0
 22 26  1  0  0  0  0
 17 18  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11656

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(CC1=CC(=O)NC2=C1C=CC=C2)NC(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)

> <INCHI_KEY>
ALLWOAVDORUJLA-UHFFFAOYSA-N

> <FORMULA>
C19H15ClN2O4

> <MOLECULAR_WEIGHT>
370.79

> <EXACT_MASS>
370.0720347

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996702790764236

> <JCHEM_AVERAGE_POLARIZABILITY>
36.815988873961146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-chlorophenyl)formamido]-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.7645505119999996

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.793845525441435

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5185197276576456

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1028225483453449

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
98.4974

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11656

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rebamipide

> <SYNONYMS>
Rebamipida; Rebamipide; Rébamipide; Rebamipidum

> <INTERNATIONAL_BRANDS>
Mucosta

$$$$