Mrv1652307282022152D          
 
 15 15  0  0  0  0            999 V2000
    7.0479  -11.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905  -12.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154  -12.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827  -11.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229  -10.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761  -11.0688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0884  -10.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8029  -11.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5174  -10.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318  -11.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9463  -10.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5174  -10.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331   -9.6932    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9382  -10.1004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2331   -8.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
T3D3815

> <DATABASE_NAME>
t3db

> <SMILES>
CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

> <INCHI_KEY>
PGOOBECODWQEAB-UHFFFAOYSA-N

> <FORMULA>
C6H8ClN5O2S

> <MOLECULAR_WEIGHT>
249.678

> <EXACT_MASS>
249.008722922

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
22.166149026674894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methyl-N''-nitroguanidine

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.5419936430000005

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4079462915528436

> <JCHEM_POLAR_SURFACE_AREA>
92.44999999999999

> <JCHEM_REFRACTIVITY>
55.528299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
celero

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3815

> <NAME>
Clothianidin

> <CAS>
210880-92-5

> <SYNONYMS>
(e)-N-(2-chloro-5-Thiazolyl)methyl-n'-methyl-n''-nitroguanidine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Insecticide; Synthetic Compound

$$$$