Mrv1652307282022142D          

 17 18  0  0  0  0            999 V2000
    0.7145    0.4125    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
    0.0000   -0.8250    0.0000 N   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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    2.1349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2398    1.7224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5253    2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   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
 17  1  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  1  6  2  0  0  0  0
 16  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_ID>
T3D0797

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)\N=C1/NCCN1CC1=CC=C(Cl)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

> <INCHI_KEY>
YWTYJOPNNQFBPC-UHFFFAOYSA-N

> <FORMULA>
C9H10ClN5O2

> <MOLECULAR_WEIGHT>
255.66

> <EXACT_MASS>
255.0523023

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.173407849389736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.1011878993333335

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.38791763789361

> <JCHEM_PKA_STRONGEST_BASIC>
5.284902941618015

> <JCHEM_POLAR_SURFACE_AREA>
86.34

> <JCHEM_REFRACTIVITY>
63.748999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidacloprid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0797

> <NAME>
Imidacloprid

> <CAS>
105827-78-9

> <SYNONYMS>
(e)-Imidacloprid; (z)-Imidacloprid; 1-((6-Chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine; 1-(2-Chloro-5-pyridylmethyl)-2-(nitroimino)imidazolidine; 1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine; Admire; Advantage; Confidor; Confidor 200 SL; Confidor SL; Gaucho; Imazethapyr; Imidacloprid (old RN); Merit; Premise 75; Provado

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Amide; Insecticide; Neonicotinoid; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

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