Mrv1909 06132017032D          

 24 26  0  0  0  0            999 V2000
    3.2047    2.2655    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    2.0953    0.0000 C   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
  4 19  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
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  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
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00156

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET00156

> <NAME>
5-Hydroxyindomethacin

> <CAS_NUMBER>
2504-32-7

> <UNII>
K89VS3UAD8

$$$$