Mrv1572004201615482D          

 14 14  0  0  0  0            999 V2000
   -0.6284   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  2  1  4  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016039

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN=C(O)NC1=NC=C(S1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)

> <INCHI_KEY>
FQSUTLQHSDLLAN-UHFFFAOYSA-N

> <FORMULA>
C6H8N4O3S

> <MOLECULAR_WEIGHT>
216.22

> <EXACT_MASS>
216.031711308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.511200281953897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-ethyl-N-(5-nitro-1,3-thiazol-2-yl)carbamimidic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.7265217433333333

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6564603092793546

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1778161458410935

> <JCHEM_POLAR_SURFACE_AREA>
103.32999999999998

> <JCHEM_REFRACTIVITY>
50.931

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-ethyl-N-(5-nitro-1,3-thiazol-2-yl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nithiazide

> <CAS>
139-94-6

$$$$