5328
  -OEChem-10051719183D

 27 28  0     0  0  0  0  0  0999 V2000
    0.4282    2.2166    0.1150 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -0.3326   -1.4850 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    3.1892   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    2.5246    1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    1.8559   -0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    0.3369    0.9034 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.9402   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.8032    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.7024    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.4350   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.2402    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -1.7172    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.7748   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -1.4499    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.7033   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -1.2543   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.4518   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    2.0591   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    1.1508   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -0.0502    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.9721   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -2.1746    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -3.1353   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -3.6245    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -2.1922   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.1963   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -2.9193    0.6068 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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00576

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)

> <INCHI_KEY>
VACCAVUAMIDAGB-UHFFFAOYSA-N

> <FORMULA>
C9H10N4O2S2

> <MOLECULAR_WEIGHT>
270.331

> <EXACT_MASS>
270.024516964

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.662211335445503

> <JCHEM_AVERAGE_POLARIZABILITY>
26.264209134603565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.21434596466666644

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.707642187543112

> <JCHEM_PKA_STRONGEST_BASIC>
1.951757408153643

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
66.8358

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$