Mrv1652305271900252D          

 18 18  0  0  0  0            999 V2000
   -0.2061   -1.1612    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -1.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.7452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -3.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.5560    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.9718    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
FDB022574

> <DATABASE_NAME>
foodb

> <SMILES>
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
LCCNCVORNKJIRZ-UHFFFAOYSA-N

> <FORMULA>
C10H14NO5PS

> <MOLECULAR_WEIGHT>
291.261

> <EXACT_MASS>
291.033029765

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.772642775709812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-4-nitrophenyl phosphorothioate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.3152064769999994

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.689979041207774

> <JCHEM_POLAR_SURFACE_AREA>
70.83

> <JCHEM_REFRACTIVITY>
71.685

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bladen

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022574

> <GENERIC_NAME>
Parathion

$$$$