Mrv1718003271813442D          

 22 23  0  0  0  0            999 V2000
   -0.7536    0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.6027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -0.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -0.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -2.6972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -2.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -0.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    1.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 13  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  0  0  0  0
 20 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07927

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C=CS1)S(=O)(=O)NC1=C(O)C=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)

> <INCHI_KEY>
RDPXXOOKKRIKFN-UHFFFAOYSA-N

> <FORMULA>
C12H9NO7S2

> <MOLECULAR_WEIGHT>
343.332

> <EXACT_MASS>
342.982043027

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.734747584941122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.0353929673333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.2942345748271835

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.035327427363702

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173644839430371

> <JCHEM_POLAR_SURFACE_AREA>
141.0

> <JCHEM_REFRACTIVITY>
76.2734

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(4-Carboxy-2-hydroxyphenyl)sulfamoyl]-2-thiophenecarboxylic acid

$$$$