657105
  -OEChem-03271813443D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.3281   -1.7023    0.4813 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    2.3135    0.6960 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -2.2432    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -2.2097    1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    1.1953   -1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -0.3224   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    2.0940   -0.0340 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3619    2.6407   -0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.6742   -0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    1.7824   -0.3179 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.0353    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -1.2948   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.7508    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.5911    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.0467   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -2.2660   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    1.8937    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.4171   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -1.8957    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.5542    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    0.4724   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.2133   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.1483    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    0.7860   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -3.3141   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.6191    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -2.6522    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -0.3028    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    0.9887   -2.3458 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
  5 29  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
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB08306

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$