Mrv0541 07091309072D          

 25 27  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    2.1434    4.5375    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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    7.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  3  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 21  2  0  0  0  0
 25  2  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>
DBMET00166

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3

> <INCHI_KEY>
KMLFAHIIJSUUPX-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O3S

> <MOLECULAR_WEIGHT>
374.841

> <EXACT_MASS>
374.049190753

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.431316973589753e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.34265462581242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-3-(4-methanesulfonylphenyl)-6'-methyl-1'lambda5-[2,3'-bipyridin]-1'-one

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.119546589666667

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.1930897793419

> <JCHEM_PKA_STRONGEST_BASIC>
1.936765816941512

> <JCHEM_POLAR_SURFACE_AREA>
72.49000000000001

> <JCHEM_REFRACTIVITY>
99.26069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00166

> <NAME>
Etoricoxib 1'-N'-oxide

> <UNII>
FP09886CY9

$$$$