TH4
  Mrv0541 02241214132D          

 16 17  0  0  0  0            999 V2000
    1.6025    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    3.2504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    2.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -1.0171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -3.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D4540

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=NC=C(CN2CCS\C2=N/C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

> <INCHI_KEY>
HOKKPVIRMVDYPB-UVTDQMKNSA-N

> <FORMULA>
C10H9ClN4S

> <MOLECULAR_WEIGHT>
252.723

> <EXACT_MASS>
252.023644705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.4813282252577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.0570506973333327

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.62145450593438

> <JCHEM_POLAR_SURFACE_AREA>
52.28

> <JCHEM_REFRACTIVITY>
67.04530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4540

> <NAME>
Thiacloprid

> <CAS>
111988-49-9

> <SYNONYMS>
(Z)-[3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide; Thiacloprid, (Z)-3-(6-chloro-3-pyridylmethyl)-1,3-thiazolidin-2-ylidenecyanamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Ether; Amide; Insecticide; Synthetic Compound

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