Mrv0541 10291318352D          

 22 24  0  0  0  0            999 V2000
   -0.2762   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    0.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -0.3726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -0.6714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -2.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01287

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=C(O)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H9ClFNO4/c16-10-5-9(19)6-11(17)14(10)18-12-2-1-7(15(21)22)3-8(12)4-13(18)20/h1-3,5-6,19H,4H2,(H,21,22)

> <INCHI_KEY>
LFXDWINKKUWAOT-UHFFFAOYSA-N

> <FORMULA>
C15H9ClFNO4

> <MOLECULAR_WEIGHT>
321.688

> <EXACT_MASS>
321.020413693

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1246744700610156

> <JCHEM_AVERAGE_POLARIZABILITY>
29.230804312148912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chloro-6-fluoro-4-hydroxyphenyl)-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.6948389033333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.842009234930698

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.05460047332216

> <JCHEM_PKA_STRONGEST_BASIC>
-5.681298844502518

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
76.73669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01287

> <NAME>
Lumiracoxib metabolite M8

> <UNII>
JI2MD54A2N

$$$$