D8W
  Mrv0541 02241213332D          

 19 20  0  0  0  0            999 V2000
   -1.7584    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.3870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    1.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -1.3354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -1.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -2.7874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -3.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -2.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07050

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=NN=C(NS(=O)(=O)C2=CC=CC=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)

> <INCHI_KEY>
PWDGTQXZLNDOKS-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O4S3

> <MOLECULAR_WEIGHT>
320.369

> <EXACT_MASS>
319.970766834

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2839225074358955

> <JCHEM_AVERAGE_POLARIZABILITY>
27.63818159368242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzenesulfonamido-1,3,4-thiadiazole-2-sulfonamide

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.21048796266666667

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.099196883487186

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.400245198349013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.77649013168563

> <JCHEM_POLAR_SURFACE_AREA>
132.11

> <JCHEM_REFRACTIVITY>
69.32589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07050

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide

$$$$