Mrv1652307282022222D 16 17 0 0 0 0 999 V2000 -3.5642 2.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 1.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 2.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 1.0280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.1161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 1.3251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 2.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 2.9812 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 8 1 1 0 0 0 0 8 5 2 0 0 0 0 8 6 1 0 0 0 0 9 2 1 0 0 0 0 11 9 1 0 0 0 0 12 7 3 0 0 0 0 13 5 1 0 0 0 0 13 9 2 0 0 0 0 14 7 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 4 1 0 0 0 0 16 10 1 0 0 0 0 M END > <DATABASE_ID> CDB006237 > <DATABASE_NAME> CDB > <SMILES> ClC1=NC=C(CN2CCSC2=NC#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 > <INCHI_KEY> HOKKPVIRMVDYPB-UHFFFAOYSA-N > <FORMULA> C10H9ClN4S > <MOLECULAR_WEIGHT> 252.72 > <EXACT_MASS> 252.0236452 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 24.33672743886246 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> ({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> 1.6214545051050204 > <JCHEM_POLAR_SURFACE_AREA> 52.28 > <JCHEM_REFRACTIVITY> 67.0453 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.58e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> thiacloprid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB006237 > <GENERIC_NAME> Thiacloprid $$$$