Mrv1572004191602172D          

 16 16  0  0  0  0            999 V2000
    1.2822    3.1768    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
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    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
    0.5678    1.1143    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
    1.2352    0.6294    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
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    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
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  8  2  1  4  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008213

> <DATABASE_NAME>
chemdb

> <SMILES>
CCS(=O)(=O)C1=NN=C(S1)N(C)C(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)

> <INCHI_KEY>
KCOCSOWTADCKOL-UHFFFAOYSA-N

> <FORMULA>
C7H12N4O3S2

> <MOLECULAR_WEIGHT>
264.32

> <EXACT_MASS>
264.03508261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.25271523704355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(ethanesulfonyl)-1,3,4-thiadiazol-2-yl]-N,N'-dimethylcarbamimidic acid

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.5844753853333331

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.582345341489994

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7654990176980006

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0690989049037545

> <JCHEM_POLAR_SURFACE_AREA>
95.75

> <JCHEM_REFRACTIVITY>
62.197900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-(ethanesulfonyl)-1,3,4-thiadiazol-2-yl]-N,N'-dimethylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethidimuron

> <CAS>
30043-49-3

$$$$