Mrv0541 09211104272D          

 40 40  0  0  0  0            999 V2000
   -3.0714    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -0.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -1.0104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -1.2239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -0.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -2.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -2.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -3.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    1.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -0.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -0.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    0.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    0.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    1.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -3.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -4.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -4.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -3.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -3.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -4.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -4.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0056

> <SMILES>
CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)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>
InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.45008114718103

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
304.10104975

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N2O3PS

> <JCHEM_IUPAC>
ethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

> <JCHEM_LOGP>
4.192061325666666

> <JCHEM_MASS>
304.346

> <JCHEM_POLAR_SURFACE_AREA>
53.47

> <JCHEM_REFRACTIVITY>
80.7596

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_TRADITIONAL_IUPAC>
diazinon

$$$$