Mrv0541 10291317112D          

 26 28  0  0  0  0            999 V2000
   11.5754   -6.7100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -1.7600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3214   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9713   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -6.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -3.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -6.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -4.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -2.9974    0.0000 O   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
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01272

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(N=CC(Cl)=C1)C1=CN=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClN2O4S/c1-26(24,25)14-5-2-11(3-6-14)15-8-13(19)10-21-17(15)12-4-7-16(18(22)23)20-9-12/h2-10H,1H3,(H,22,23)

> <INCHI_KEY>
QIHJKHCGJLIAGS-UHFFFAOYSA-N

> <FORMULA>
C18H13ClN2O4S

> <MOLECULAR_WEIGHT>
388.825

> <EXACT_MASS>
388.028455311

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9500368072071425

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49365355835248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridine]-6'-carboxylic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.4175417842735367

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.19310463909581

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7243419082126914

> <JCHEM_PKA_STRONGEST_BASIC>
5.122227541000755

> <JCHEM_POLAR_SURFACE_AREA>
97.22

> <JCHEM_REFRACTIVITY>
97.3372

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01272

> <NAME>
6-Carboxy-etoricoxib

> <UNII>
3G75T52B7D

$$$$