Mrv1652307282022152D          

 19 19  0  0  0  0            999 V2000
    3.2704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.1434    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
   -1.4289    0.0000    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
    2.8579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4289    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
   -0.7145   -0.4125    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
    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  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>
FDB010928

> <DATABASE_NAME>
foodb

> <SMILES>
CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

> <INCHI_KEY>
FHIVAFMUCKRCQO-UHFFFAOYSA-N

> <FORMULA>
C12H21N2O3PS

> <MOLECULAR_WEIGHT>
304.346

> <EXACT_MASS>
304.10104975

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.47531453323503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-6-methyl-2-(propan-2-yl)pyrimidin-4-yl phosphorothioate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.192061325666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.185196543233111

> <JCHEM_POLAR_SURFACE_AREA>
53.47000000000001

> <JCHEM_REFRACTIVITY>
80.75959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazinon

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010928

> <GENERIC_NAME>
Diazinon

$$$$