Mrv1718010271711062D          

 25 27  0  0  0  0            999 V2000
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
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 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
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 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  2  0  0  0  0
 21 10  2  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 25  1  1  0  0  0  0
 25 16  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00167

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3

> <INCHI_KEY>
SCVWZQQMIZJGJY-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O3S

> <MOLECULAR_WEIGHT>
374.841

> <EXACT_MASS>
374.049190753

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.441538875532125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridin]-6'-yl]methanol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9766773533333337

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.19718381735298

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.165022877304725

> <JCHEM_PKA_STRONGEST_BASIC>
3.8229166554132226

> <JCHEM_POLAR_SURFACE_AREA>
80.15

> <JCHEM_REFRACTIVITY>
96.7467

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridin]-6'-yl]methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00167

> <NAME>
6-Hydroxymethyletoricoxib

> <UNII>
8A0E1G55M9

$$$$