5042
  -OEChem-01132015053D

 41 43  0     1  0  0  0  0  0999 V2000
   -6.6005   -1.9155    0.0104 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    4.0069   -0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -3.1529   -2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.4419   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    0.7590    1.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    1.4276   -0.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -2.6615   -0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.5257   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    2.1437   -0.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7667    0.0672   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -0.3419   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -1.7113    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -0.8750   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.5745    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -2.3272   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.6360   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -2.1565    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    0.7636    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    0.1321    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -1.2308    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272    0.1028    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -0.0631    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -0.3440   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -0.6892    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -0.9699   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801   -1.1424    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.1099   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    1.6449   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    2.0770    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -0.6119   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.4886   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    1.6476    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -3.6452   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -3.2184    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    0.8551    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -1.5707    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    0.2878    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -0.2559   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    4.9736   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -0.8161    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -1.3243   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$