Mrv1572004221603562D          

 19 19  0  0  0  0            999 V2000
    3.7934    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  3  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017421

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)O\N=C(/C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+

> <INCHI_KEY>
ATROHALUCMTWTB-WYMLVPIESA-N

> <FORMULA>
C12H15N2O3PS

> <MOLECULAR_WEIGHT>
298.3

> <EXACT_MASS>
298.054100523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.362703339938523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-benzenecarbonimidoyl cyanide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.662191258999999

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.623651596703989

> <JCHEM_POLAR_SURFACE_AREA>
63.84

> <JCHEM_REFRACTIVITY>
78.38230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phoxim

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phoxim

> <CAS>
14816-18-3

> <SYNONYMS>
(Z)-benzenecarbonimidoyl cyanide

> <TYPES>
Pesticide

$$$$