6102684
  -OEChem-10051721003D

 33 34  0     0  0  0  0  0  0999 V2000
    1.6006    1.8456   -0.1503 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    2.1721   -1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    2.6899    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -2.3001   -1.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.4223   -2.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    1.6358   -1.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    1.0131   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -0.2358   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    0.2043    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.1640    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    1.6732    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -0.8243   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.0847    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.6545   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -0.1860    1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.7929    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -0.9501   -1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.9481    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -1.4797    2.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -2.3608    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    1.4236   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    2.6549    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -1.7903   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    1.6121    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.3557   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.4840    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.8797    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.4235    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -0.5716    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.6352   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.8013    3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -3.3683    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -2.7732   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07313

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HXQLTRSIZRSFTR-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$