Mrv1652307282022212D          

 18 19  0  0  0  0            999 V2000
   -0.6078   -0.4741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -4.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -4.6572    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1035   -5.4109    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0459   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
CDB006231

> <DATABASE_NAME>
CDB

> <SMILES>
CN1COCN(CC2=CN=C(Cl)S2)\C1=N/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8-

> <INCHI_KEY>
NWWZPOKUUAIXIW-FLIBITNWSA-N

> <FORMULA>
C8H10ClN5O3S

> <MOLECULAR_WEIGHT>
291.715

> <EXACT_MASS>
291.019287608

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.741961998510796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.0676472073333338

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.40464253327561645

> <JCHEM_POLAR_SURFACE_AREA>
84.1

> <JCHEM_REFRACTIVITY>
64.8112

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamethoxam

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006231

> <GENERIC_NAME>
Thiamethoxam

$$$$