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

$$$$