A41
  Mrv0541 02241213212D          

 20 21  0  0  0  0            999 V2000
    1.1023    2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.0456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07313

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)

> <INCHI_KEY>
HXQLTRSIZRSFTR-UHFFFAOYSA-N

> <FORMULA>
C14H13NO4S

> <MOLECULAR_WEIGHT>
291.322

> <EXACT_MASS>
291.056528599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1070205139307912

> <JCHEM_AVERAGE_POLARIZABILITY>
28.312829404932195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzenesulfonamido-5-methylbenzoic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.631915397333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.91688368402552

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.028940513008349

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
75.1876

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID

$$$$