Mrv1572004191602112D          

 12 11  0  0  0  0            999 V2000
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    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
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  4  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007971

> <DATABASE_NAME>
chemdb

> <SMILES>
COP(=O)(OC)SCC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)

> <INCHI_KEY>
PZXOQEXFMJCDPG-UHFFFAOYSA-N

> <FORMULA>
C5H12NO4PS

> <MOLECULAR_WEIGHT>
213.19

> <EXACT_MASS>
213.022466042

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.041001456067267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(dimethoxyphosphoryl)sulfanyl]-N-methylethanimidic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-2.37352758431598

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7416402031097027

> <JCHEM_PKA_STRONGEST_BASIC>
12.435611402349005

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
47.8673

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omethoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Omethoate

> <CAS>
1113-02-6

> <SYNONYMS>
dimethyl {[(methylcarbamoyl)methyl]sulfanyl}phosphonate

> <TYPES>
Pesticide; Human Neurotoxin

$$$$