STC
  Mrv0541 02241214112D          

 19 20  0  0  0  0            999 V2000
    0.4600    0.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    2.2456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.2294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -2.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -1.8364    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
  7  8  1  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  END
> <DATABASE_ID>
DB08573

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)

> <INCHI_KEY>
YRWKEEDITQJPCZ-UHFFFAOYSA-N

> <FORMULA>
C11H8ClNO4S2

> <MOLECULAR_WEIGHT>
317.769

> <EXACT_MASS>
316.958326836

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.307552311427636

> <JCHEM_AVERAGE_POLARIZABILITY>
28.296938051403135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6354200573333335

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.3523671290052555

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.061945587620957

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
71.8411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID

$$$$