Mrv1572004191602152D          

 20 21  0  0  0  0            999 V2000
    4.3974    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.2211    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 12  3  0  0  0  0
 17  2  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008114

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OC1=CC=C(C=C1)C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3

> <INCHI_KEY>
LRNJHZNPJSPMGK-UHFFFAOYSA-N

> <FORMULA>
C15H14NO2PS

> <MOLECULAR_WEIGHT>
303.32

> <EXACT_MASS>
303.048286867

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.60371431518381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-4-cyanophenyl O-ethyl phenylphosphonothioate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.507599999999998

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
42.25

> <JCHEM_REFRACTIVITY>
84.44970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanofenphos

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyanofenphos

> <CAS>
13067-93-1

$$$$