Mrv1652306031606542D          

 21 21  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  4  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 21  4  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043432

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)N=C(O)N(CCS(O)(=O)=O)CC1=CN=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN4O5S/c11-8-2-1-7(5-13-8)6-15(3-4-21(18,19)20)10(17)14-9(12)16/h1-2,5H,3-4,6H2,(H,18,19,20)(H3,12,14,16,17)

> <INCHI_KEY>
UCZRQNICFJGZAI-UHFFFAOYSA-N

> <FORMULA>
C10H13ClN4O5S

> <MOLECULAR_WEIGHT>
336.75

> <EXACT_MASS>
336.0295184

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.342187100709673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{N-[(6-chloropyridin-3-yl)methyl]-N-(2-sulfoethyl)-(C-hydroxycarbonimidoyl)amino}methanimidic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-2.478004640492398

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.8417001944377596

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.936663789475854

> <JCHEM_PKA_STRONGEST_BASIC>
9.44311426731492

> <JCHEM_POLAR_SURFACE_AREA>
147.17000000000002

> <JCHEM_REFRACTIVITY>
86.04299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{N-[(6-chloropyridin-3-yl)methyl]-N-(2-sulfoethyl)-(C-hydroxycarbonimidoyl)amino}methanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite M30 of Thiacloprid

$$$$