NST
  Mrv0541 02241214002D          

 21 22  0  0  0  0            999 V2000
    0.6480    0.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.9883    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6480   -0.3117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -2.4062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    3.4008    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0665    3.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  CHG  2   8   1  20  -1
M  END
> <DATABASE_ID>
DB08306

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C=CS1)S(=O)(=O)NC1=CC=CC(=C1)[N+]([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>
InChIKey=CITCNTPVKZFUAJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.16001034123188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.982377378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8N2O6S2

> <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_MASS>
328.321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.15463522919023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0618864746521472

> <JCHEM_POLAR_SURFACE_AREA>
129.29

> <JCHEM_REFRACTIVITY>
74.36099999999999

> <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-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID

$$$$