D9Z
  Mrv0541 02241213332D          

 16 17  0  0  0  0            999 V2000
   -0.4726    2.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.7806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    0.4707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    0.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -0.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.8213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07632

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=NN=C(S1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)

> <INCHI_KEY>
PZVGOWIIHCUHAO-UHFFFAOYSA-N

> <FORMULA>
C8H6ClN3O2S2

> <MOLECULAR_WEIGHT>
275.735

> <EXACT_MASS>
274.958995538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4586817559408926

> <JCHEM_AVERAGE_POLARIZABILITY>
24.53021249664843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6673875993333334

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.071941198865318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.057010727712992

> <JCHEM_POLAR_SURFACE_AREA>
85.94

> <JCHEM_REFRACTIVITY>
72.9268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

$$$$