
 PARAOXON

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.1757    2.3080   -1.6096 C   0  0  0  0  0
    2.5850    1.8253   -1.8809 C   0  0  0  0  0
    3.2154    1.5264   -0.6463 O   0  0  0  0  0
    4.7322    0.9711   -0.6836 P   0  0  0  0  0
    5.3231    0.6824    0.6613 O   0  0  0  0  0
    4.6213   -0.3186   -1.6494 O   0  0  0  0  0
    3.9818   -1.4620   -1.1084 C   0  0  0  0  0
    4.0820   -2.5879   -2.1158 C   0  0  0  0  0
    5.5117    2.0714   -1.5611 O   0  0  0  0  0
    6.7503    1.9186   -2.1121 C   0  0  0  0  0
    7.5316    0.7709   -1.9874 C   0  0  0  0  0
    8.7565    0.6841   -2.6587 C   0  0  0  0  0
    9.1981    1.7605   -3.4402 C   0  0  0  0  0
    8.4316    2.9277   -3.5389 C   0  0  0  0  0
    7.2070    2.9990   -2.8725 C   0  0  0  0  0
   10.4657    1.6578   -4.1747 N   0  0  0  0  0
   10.8436    2.6503   -4.8134 O   0  0  0  0  0
   11.0767    0.5815   -4.1193 O   0  0  0  0  0
    0.6550    2.5304   -2.5452 H   0  0  0  0  0
    1.1903    3.2105   -0.9904 H   0  0  0  0  0
    0.6072    1.5509   -1.0598 H   0  0  0  0  0
    3.1491    2.6015   -2.4067 H   0  0  0  0  0
    2.5522    0.9280   -2.5063 H   0  0  0  0  0
    2.9317   -1.2277   -0.9072 H   0  0  0  0  0
    4.4670   -1.7518   -0.1711 H   0  0  0  0  0
    3.6510   -2.2870   -3.0762 H   0  0  0  0  0
    3.5623   -3.4806   -1.7573 H   0  0  0  0  0
    5.1307   -2.8416   -2.3030 H   0  0  0  0  0
    7.2110   -0.0766   -1.3877 H   0  0  0  0  0
    9.3450   -0.2270   -2.5678 H   0  0  0  0  0
    8.7634    3.7767   -4.1328 H   0  0  0  0  0
    6.6012    3.8994   -2.9544 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
M  CHG  2  16   1  18  -1
M  END

>  <Chemical Name>
PARAOXON

>  <PubChem CID>
9395

>  <Formula>
C10H14NO6P

>  <Molecular Weight>
275.197000

>  <IUPAC Name>
diethyl (4-nitrophenyl) phosphate

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

>  <InChI Key>
WYMSBXTXOHUIGT-UHFFFAOYSA-N

