Mrv0541 10291317072D          

 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
    8.0031   -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
  6 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01271

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O4S/c1-26(24,25)16-6-3-12(4-7-16)17-8-14(19)9-20-18(17)13-2-5-15(11-22)21(23)10-13/h2-10,22H,11H2,1H3

> <INCHI_KEY>
SSTJTMIIIMAQMR-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O4S

> <MOLECULAR_WEIGHT>
390.841

> <EXACT_MASS>
390.044105375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.0608631999056755e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19440320441109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.0726366229999997

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.195107893307878

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.861112089102914

> <JCHEM_PKA_STRONGEST_BASIC>
1.7931641311513622

> <JCHEM_POLAR_SURFACE_AREA>
92.72

> <JCHEM_REFRACTIVITY>
100.8044

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01271

> <NAME>
6-Hydroxymethyletoricoxib 1'-N'-oxide

> <UNII>
P2QB9XID3W

$$$$