Mrv0541 02231218062D          

 25 27  0  0  0  0            999 V2000
    5.1717   -3.1589    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    2.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    0.4170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -1.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -2.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    2.9032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05095

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(F)C=C(C=C1)C1=C(Cl)N=CN1C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)

> <INCHI_KEY>
KYXDNECMRLFQMZ-UHFFFAOYSA-N

> <FORMULA>
C16H13ClFN3O3S

> <MOLECULAR_WEIGHT>
381.809

> <EXACT_MASS>
381.035017899

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.9951428836272845e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.531996934019176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.7189200866666665

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.686110546880569

> <JCHEM_PKA_STRONGEST_BASIC>
3.322234496957553

> <JCHEM_POLAR_SURFACE_AREA>
87.21000000000001

> <JCHEM_REFRACTIVITY>
103.72370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05095

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cimicoxib

> <SYNONYMS>
Cimicoxib

$$$$