F77
  Mrv0541 02241213372D          

 23 24  0  0  0  0            999 V2000
    1.3816    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -0.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -2.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -2.5464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -1.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -3.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -4.1964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07746

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=C(NS(=O)(=O)C2=CC=C(F)C=C2)C(C(O)=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)

> <INCHI_KEY>
MGUQWAOYPINSIT-UHFFFAOYSA-N

> <FORMULA>
C16H16FNO4S

> <MOLECULAR_WEIGHT>
337.366

> <EXACT_MASS>
337.0784069

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0845544611156839

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25409666578461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.7326073880000004

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.030124721985564

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9144351312105745

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
85.04620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID

$$$$