Mrv0541 08291403382D          

 15 15  0  0  0  0            999 V2000
    0.7145   -2.8875    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   -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
    0.0000   -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   -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   -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    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  3  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003436

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(CC1=CN=C(Cl)C=C1)C(\C)=N\C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+

> <INCHI_KEY>
WCXDHFDTOYPNIE-RIYZIHGNSA-N

> <FORMULA>
C10H11ClN4

> <MOLECULAR_WEIGHT>
222.674

> <EXACT_MASS>
222.067224079

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.347093171695626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethenimidamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.1143404220000002

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.164887184524681

> <JCHEM_POLAR_SURFACE_AREA>
52.28

> <JCHEM_REFRACTIVITY>
60.8918

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamiprid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4476

> <NAME>
Acetamiprid

> <CAS>
135410-20-7

> <SYNONYMS>
(e)-N-((6-chloro-3-Pyridinyl)methyl)-n'-cyano-N-methylethanimidamide; (e)-N-(6-chloro-3-Pyridyl)methyl-n'-cyano-N-methylacetamidine; (E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide

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

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