Mrv1909 12141921592D          

 14 15  0  0  0  0            999 V2000
   -0.7714   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.0228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    0.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -0.2071    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4254   -0.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    0.5998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  5  1  2  0  0  0  0
 10 11  2  0  0  0  0
  1  2  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
> <DATABASE_ID>
DB13661

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CN=C(S1)N1CCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)

> <INCHI_KEY>
RDXLYGJSWZYTFJ-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O3S

> <MOLECULAR_WEIGHT>
214.2

> <EXACT_MASS>
214.016061243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.5978160859127064e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.602510468425457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.24265078700000003

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.516402092548475

> <JCHEM_PKA_STRONGEST_BASIC>
-4.440552288318015

> <JCHEM_POLAR_SURFACE_AREA>
88.37

> <JCHEM_REFRACTIVITY>
45.803399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Niridazole

> <SYNONYMS>
Niridazol; Niridazole; Niridazolum

$$$$