159665
  -OEChem-06132013033D

 38 40  0     0  0  0  0  0  0999 V2000
   -6.2388   -0.7747    1.4471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    2.5000   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -4.3840   -0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    1.2804    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    1.0128    2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    0.8114   -0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    0.5680   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -0.7230   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    1.4794   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -0.5611   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.8800   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -2.0217   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.6812   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    2.9559   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.4344   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -3.1295   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -2.9589   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.8894   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    1.0587    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    0.0975    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.1695   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.4179    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.6543   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.1395    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    0.0692   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    1.7923   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -2.1645   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -1.5987   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    3.2930   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    3.3318   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    3.4331    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -3.8225   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -0.0924    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.7805   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -5.0319   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -1.0251    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    0.8782   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045    1.3952    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00156

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC(O)=O)C2=C(C=CC(O)=C2)N1C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)

> <INCHI_KEY>
KMLNWQPYFBIALN-UHFFFAOYSA-N

> <FORMULA>
C18H14ClNO4

> <MOLECULAR_WEIGHT>
343.761

> <EXACT_MASS>
343.061135648

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0023407573298675

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7985014275781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-1H-indol-3-yl]acetic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.383780323666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.540943570436681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7234896306805294

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9338167608265966

> <JCHEM_POLAR_SURFACE_AREA>
79.53

> <JCHEM_REFRACTIVITY>
90.32830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$