Mrv0541 02241205012D          

 14 13  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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0992

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-

> <INCHI_KEY>
KZAUOCCYDRDERY-UITAMQMPSA-N

> <FORMULA>
C7H13N3O3S

> <MOLECULAR_WEIGHT>
219.261

> <EXACT_MASS>
219.067761987

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.67553682173667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-[(dimethylcarbamoyl)(methylsulfanyl)methylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.3196847919999996

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.862777149942271

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6883350187125772

> <JCHEM_POLAR_SURFACE_AREA>
70.99999999999999

> <JCHEM_REFRACTIVITY>
53.665600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxamyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0992

> <NAME>
Oxamyl

> <CAS>
23135-22-0

> <SYNONYMS>
Blade; Dioxamyl; Du pont 1410; Insecticide-nematicide 1410; Nematicide 1410; Oxamyl (pesticide); Thioxamyl; Vydate; Vydate l insecticide/nematicide; Vydate l oxamyl insecticide/nematocide

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Insecticide; Carbamate; Synthetic Compound

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