
 SMR000204386

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.5084   -1.0521   -1.1565 C   0  0  0  0  0
    5.0713   -0.6632    0.1972 C   0  0  0  0  0
    5.5059    0.7045    0.1692 O   0  0  0  0  0
    4.5707    1.6406    0.4879 C   0  0  0  0  0
    3.4086    1.3959    0.7969 O   0  0  0  0  0
    5.1231    3.0573    0.4072 C   0  0  0  0  0
    6.4785    3.0850   -0.0202 O   0  0  0  0  0
    7.0800    4.3001   -0.2143 C   0  0  0  0  0
    6.4536    5.5295    0.0269 C   0  0  0  0  0
    7.1450    6.7275   -0.1641 C   0  0  0  0  0
    8.4676    6.7093   -0.5918 C   0  0  0  0  0
    9.1013    5.4912   -0.8368 C   0  0  0  0  0
    8.4185    4.2749   -0.6666 C   0  0  0  0  0
    9.1895    3.0393   -0.9187 C   0  0  0  0  0
    8.6676    1.9306   -1.4593 C   0  0  0  0  0
    9.4978    0.7677   -1.6642 N   0  0  0  0  0
   10.7055    0.8371   -1.4007 O   0  0  0  0  0
    8.9226   -0.2336   -2.1091 O   0  0  0  0  0
    4.2080   -2.1036   -1.1652 H   0  0  0  0  0
    5.2541   -0.8911   -1.9421 H   0  0  0  0  0
    3.6396   -0.4369   -1.4115 H   0  0  0  0  0
    5.9506   -1.2756    0.4220 H   0  0  0  0  0
    4.3438   -0.8369    0.9984 H   0  0  0  0  0
    5.0441    3.4902    1.4105 H   0  0  0  0  0
    4.4945    3.5940   -0.3125 H   0  0  0  0  0
    5.4279    5.5952    0.3751 H   0  0  0  0  0
    6.6508    7.6767    0.0300 H   0  0  0  0  0
    9.0088    7.6420   -0.7314 H   0  0  0  0  0
   10.1383    5.5018   -1.1681 H   0  0  0  0  0
   10.2425    3.0896   -0.6466 H   0  0  0  0  0
    7.6544    1.7505   -1.7810 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  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  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>
SMR000204386

>  <PubChem CID>
5286552

>  <Formula>
C12H13NO5

>  <Molecular Weight>
251.238000

>  <IUPAC Name>
ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)COC1=CC=CC=C1C=C[N+](=O)[O-]

>  <Isomeric SMILES>
CCOC(=O)COC1=CC=CC=C1/C=C\[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C12H13NO5/c1-2-17-12(14)9-18-11-6-4-3-5-10(11)7-8-13(15)16/h3-8H,2,9H2,1H3/b8-7-

>  <InChI Key>
AKHFFHDDAUYJKO-FPLPWBNLSA-N

