Mrv1718003271813442D          

 22 23  0  0  0  0            999 V2000
    0.4188    0.5603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.9648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    3.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -3.1523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4391   -1.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    0.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -2.3272    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1333    0.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    0.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB08306

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C1=CC(=CC=C1)[N+]([O-])=O)S(=O)(=O)C1=C(SC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)

> <INCHI_KEY>
CITCNTPVKZFUAJ-UHFFFAOYSA-N

> <FORMULA>
C11H8N2O6S2

> <MOLECULAR_WEIGHT>
328.321

> <EXACT_MASS>
327.982377378

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
28.99968088458822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.971359570333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.0380724144832385

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.061839510147003

> <JCHEM_POLAR_SURFACE_AREA>
126.61

> <JCHEM_REFRACTIVITY>
73.35680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08306

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(3-Nitrophenyl)sulfamoyl]-2-thiophenecarboxylic acid

$$$$