Mrv0541 02241205002D          

 12 11  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0919

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)O\N=C\C(C)(C)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

> <INCHI_KEY>
QGLZXHRNAYXIBU-WEVVVXLNSA-N

> <FORMULA>
C7H14N2O2S

> <MOLECULAR_WEIGHT>
190.263

> <EXACT_MASS>
190.077598392

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.250250171327227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[2-methyl-2-(methylsulfanyl)propylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.2756460736666664

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.331549936036655

> <JCHEM_PKA_STRONGEST_BASIC>
1.6313769925478783

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
49.95230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temik

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0919

> <NAME>
Aldicarb

> <CAS>
116-06-3

> <SYNONYMS>
Ambush; Carbamyl; Caswell No. 011A; N-methylcarbamoyloxime,2-methylthio-2-methylpropionaldehyde; RCRA waste no. P070; Sulfone aldoxycarb; Temic; Temik; Temik g

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Carbamate; Industrial/Workplace Toxin; Synthetic Compound

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