1283
  Mrv0541 02231215222D          

 20 21  0  0  0  0            999 V2000
    6.3799    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.4751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01283

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lumiracoxib

> <SYNONYMS>
COX 189

> <BRANDS>
Prexige; Prexige (Novartis)

> <CHEMICAL_FORMULA>
C15H13ClFNO2

> <MOLECULAR_WEIGHT>
293.721

> <EXACT_MASS>
293.061884577

> <IUPAC_NAME>
2-{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)

> <INCHI_KEY>
InChIKey=KHPKQFYUPIUARC-UHFFFAOYSA-N

> <SMILES>
CC1=CC(CC(O)=O)=C(NC2=C(F)C=CC=C2Cl)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
15.87

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.31

> <ALOGPS_LOGS>
-4.7

> <JCHEM_POLARIZABILITY>
28.5

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
75.91

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

$$$$