Mrv0541 10291317402D          

 21 23  0  0  0  0            999 V2000
   -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
   -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
    0.1533    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.1308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.7250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  3  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 10 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01276

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H9ClFNO3/c16-10-2-1-3-11(17)14(10)18-12-5-4-8(15(20)21)6-9(12)7-13(18)19/h1-6H,7H2,(H,20,21)

> <INCHI_KEY>
CYWNCAUMMWNHKA-UHFFFAOYSA-N

> <FORMULA>
C15H9ClFNO3

> <MOLECULAR_WEIGHT>
305.688

> <EXACT_MASS>
305.025499071

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988768004082537

> <JCHEM_AVERAGE_POLARIZABILITY>
28.175187483756844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.9984042249999994

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.044817738866533

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.054422423230639

> <JCHEM_PKA_STRONGEST_BASIC>
-5.7006746315291945

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
74.7558

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01276

> <NAME>
Lumiracoxib metabolite M15

> <UNII>
143TZ5O2NI

$$$$