Mrv1652302241718332D          

 25 26  0  0  0  0            999 V2000
   -1.1610    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    1.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -0.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -3.0422    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.6703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -0.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002328

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O2S.ClH/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;1H

> <INCHI_KEY>
NNGHGPAKTWAHHB-UHFFFAOYSA-N

> <FORMULA>
C18H16Cl2N2O2S

> <MOLECULAR_WEIGHT>
395.3

> <EXACT_MASS>
394.0309543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.42789029047853

> <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 hydrochloride

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.7939253993333337

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.69310175275668

> <JCHEM_PKA_STRONGEST_BASIC>
4.960388315113536

> <JCHEM_POLAR_SURFACE_AREA>
59.92

> <JCHEM_REFRACTIVITY>
95.0445

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etoricoxib hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002328

> <NAME>
Etoricoxib hydrochloride

> <DRUG_DRUGBANK_ID>
DB01628

> <DRUG_NAME>
Etoricoxib

> <CAS_NUMBER>
202409-40-3

> <UNII>
138Y28RY5E

$$$$