1628
  Mrv0541 02231215362D          

 24 26  0  0  0  0            999 V2000
    6.6513   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01628

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

> <INCHI_KEY>
MNJVRJDLRVPLFE-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O2S

> <MOLECULAR_WEIGHT>
358.842

> <EXACT_MASS>
358.054276131

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00903988110113115

> <JCHEM_AVERAGE_POLARIZABILITY>
36.416912303869715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-3-(4-methanesulfonylphenyl)-6'-methyl-2,3'-bipyridine

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.7939253993333337

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.193101752759226

> <JCHEM_PKA_STRONGEST_BASIC>
4.960388315110995

> <JCHEM_POLAR_SURFACE_AREA>
59.92

> <JCHEM_REFRACTIVITY>
95.04450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01628

> <SECONDARY_ACCESSION_NUMBERS>
DB07166

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Etoricoxib

> <SYNONYMS>
5-chloro-2-(6-methylpyridin-3-yl)-3-(4-(methylsulfonyl)phenyl)pyridine; 5-Chloro-3-(4-methanesulfonyl-phenyl)-6'-methyl-[2,3']bipyridinyl; 5-chloro-6'-methyl-3-(p-(methylsulfonyl)phenyl)-2,3'-bipyridine; Etoricoxib; étoricoxib; Etoricoxibum

> <INTERNATIONAL_BRANDS>
Algix; Arcoxia; Coxyveen; Etorix; Nucoxia; Tauxib

> <SALTS>
Etoricoxib hydrochloride

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