
 ethyl 2-(acetylamino)-4,5-dinitrobenzoate

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.6173    1.8283   -0.1589 C   0  0  0  0  0
    1.0384    2.4163    1.1750 C   0  0  0  0  0
    2.3912    2.8928    1.0605 O   0  0  0  0  0
    2.5300    4.1901    0.6904 C   0  0  0  0  0
    1.6264    4.9990    0.5676 O   0  0  0  0  0
    3.9588    4.5330    0.4314 C   0  0  0  0  0
    4.2642    5.9092    0.4324 C   0  0  0  0  0
    5.5597    6.3393    0.1221 C   0  0  0  0  0
    6.5504    5.4137   -0.1780 C   0  0  0  0  0
    6.2600    4.0443   -0.1906 C   0  0  0  0  0
    4.9597    3.5901    0.0899 C   0  0  0  0  0
    4.6617    2.2077    0.0313 N   0  0  0  0  0
    5.3252    1.2664   -0.7313 C   0  0  0  0  0
    6.2121    1.5083   -1.5436 O   0  0  0  0  0
    4.8154   -0.1351   -0.5317 C   0  0  0  0  0
    7.8870    5.8298   -0.5489 N   0  0  0  0  0
    8.8256    5.3302    0.0825 O   0  0  0  0  0
    7.9797    6.6195   -1.4949 O   0  0  0  0  0
    5.8445    7.7584    0.1765 N   0  0  0  0  0
    6.7770    8.1110    0.9052 O   0  0  0  0  0
    5.0918    8.5060   -0.4588 O   0  0  0  0  0
   -0.3916    1.4106   -0.1036 H   0  0  0  0  0
    1.3115    1.0376   -0.4646 H   0  0  0  0  0
    0.6418    2.5901   -0.9457 H   0  0  0  0  0
    1.0339    1.6371    1.9437 H   0  0  0  0  0
    0.3509    3.2038    1.5027 H   0  0  0  0  0
    3.4874    6.6406    0.6645 H   0  0  0  0  0
    7.0594    3.3411   -0.4211 H   0  0  0  0  0
    3.7704    1.9222    0.4317 H   0  0  0  0  0
    4.3375   -0.2485    0.4445 H   0  0  0  0  0
    5.6599   -0.8277   -0.5801 H   0  0  0  0  0
    4.0968   -0.3743   -1.3189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
M  CHG  4  16   1  18  -1  19   1  21  -1
M  END

>  <Chemical Name>
ethyl 2-(acetylamino)-4,5-dinitrobenzoate

>  <PubChem CID>
4104905

>  <Formula>
C11H11N3O7

>  <Molecular Weight>
297.223000

>  <IUPAC Name>
ethyl 2-acetamido-4,5-dinitrobenzoate

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=CC(=C(C=C1NC(=O)C)[N+](=O)[O-])[N+](=O)[O-]

>  <Isomeric SMILES>
CCOC(=O)C1=CC(=C(C=C1NC(=O)C)[N+](=O)[O-])[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C11H11N3O7/c1-3-21-11(16)7-4-9(13(17)18)10(14(19)20)5-8(7)12-6(2)15/h4-5H,3H2,1-2H3,(H,12,15)

>  <InChI Key>
KYIOKAUDHIQKBS-UHFFFAOYSA-N

