
 CHEMBL284954

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.4634    1.6781   -2.8967 C   0  0  0  0  0
    1.9281    1.8001   -1.4846 C   0  0  0  0  0
    2.8734    2.5096   -0.6736 O   0  0  0  0  0
    3.7561    1.7578    0.0410 C   0  0  0  0  0
    3.8166    0.5328    0.0362 O   0  0  0  0  0
    4.6359    2.6567    0.9123 C   0  0  0  0  0
    4.0220    2.8109    2.3111 C   0  0  0  0  0
    2.7190    3.5779    2.3150 C   0  0  0  0  0
    2.7243    4.9798    2.2731 C   0  0  0  0  0
    1.5236    5.6914    2.2177 C   0  0  0  0  0
    0.3090    4.9948    2.1977 C   0  0  0  0  0
    0.2892    3.5957    2.2457 C   0  0  0  0  0
    1.4940    2.8929    2.3088 C   0  0  0  0  0
   -0.9552    5.7361    2.1155 N   0  0  0  0  0
   -2.0048    5.0802    2.0453 O   0  0  0  0  0
   -0.9001    6.9741    2.1179 O   0  0  0  0  0
    5.9615    2.0332    1.0091 N   0  0  0  0  0
    7.1050    2.6868    0.6108 C   0  0  0  0  0
    7.0992    3.8468    0.2133 O   0  0  0  0  0
    8.3916    1.9421    0.7279 C   0  0  0  0  0
    9.5708    2.6929    0.8394 C   0  0  0  0  0
   10.8051    2.0562    0.9782 C   0  0  0  0  0
   10.8703    0.6647    0.9990 C   0  0  0  0  0
    9.7050   -0.0908    0.8682 C   0  0  0  0  0
    8.4664    0.5432    0.7275 C   0  0  0  0  0
    1.7341    1.1882   -3.5478 H   0  0  0  0  0
    3.3938    1.1019   -2.9117 H   0  0  0  0  0
    2.6938    2.6673   -3.3066 H   0  0  0  0  0
    1.6843    0.8192   -1.0621 H   0  0  0  0  0
    1.0041    2.3880   -1.4880 H   0  0  0  0  0
    4.7344    3.6296    0.4175 H   0  0  0  0  0
    4.7311    3.3270    2.9726 H   0  0  0  0  0
    3.8653    1.8248    2.7692 H   0  0  0  0  0
    3.6664    5.5271    2.2738 H   0  0  0  0  0
    1.5536    6.7787    2.1814 H   0  0  0  0  0
   -0.6472    3.0417    2.2279 H   0  0  0  0  0
    1.4695    1.8043    2.3347 H   0  0  0  0  0
    5.9898    1.0660    1.3038 H   0  0  0  0  0
    9.5294    3.7807    0.8243 H   0  0  0  0  0
   11.7129    2.6474    1.0701 H   0  0  0  0  0
   11.8317    0.1685    1.1083 H   0  0  0  0  0
    9.7630   -1.1769    0.8687 H   0  0  0  0  0
    7.5840   -0.0747    0.5949 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
CHEMBL284954

>  <PubChem CID>
9840971

>  <Formula>
C18H18N2O5

>  <Molecular Weight>
342.351000

>  <IUPAC Name>
ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2

>  <Isomeric SMILES>
CCOC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C18H18N2O5/c1-2-25-18(22)16(19-17(21)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)/t16-/m0/s1

>  <InChI Key>
BEZXGSZPWXRHIN-INIZCTEOSA-N

