Mrv1572004191601252D          

 21 21  0  0  0  0            999 V2000
   -0.0000   -1.6500    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
    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    2.0625    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
    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    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
   -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
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004520

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3

> <INCHI_KEY>
TZBPRYIIJAJUOY-UHFFFAOYSA-N

> <FORMULA>
C13H24N3O3PS

> <MOLECULAR_WEIGHT>
333.39

> <EXACT_MASS>
333.127599817

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.85939105808834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-2-(diethylamino)-6-methylpyrimidin-4-yl O,O-diethyl phosphorothioate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.677985416666666

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.085196478018444

> <JCHEM_POLAR_SURFACE_AREA>
56.71000000000001

> <JCHEM_REFRACTIVITY>
90.80560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirimiphos ethyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pirimifos-ethyl

> <CAS>
23505-41-1

> <SYNONYMS>
O-2-(diethylamino)-6-methylpyrimidin-4-yl O,O-diethyl phosphorothioate; Pirimiphos-ethyl

$$$$