
 MLS003106901

 32 32  0  0  0  0  0  0  0  0999 V2000
    4.9673   -1.2280   -0.9191 C   0  0  0  0  0
    4.7644   -0.4527    0.3683 C   0  0  0  0  0
    4.5674    0.9435    0.1050 O   0  0  0  0  0
    5.6992    1.6763   -0.0401 C   0  0  0  0  0
    6.8445    1.2555   -0.0654 O   0  0  0  0  0
    5.3139    3.0995   -0.0967 C   0  0  0  0  0
    6.2650    4.0440   -0.1346 C   0  0  0  0  0
    5.9335    5.4199   -0.0731 C   0  0  0  0  0
    4.7607    6.1405    0.0477 C   0  0  0  0  0
    5.1019    7.5114    0.1448 C   0  0  0  0  0
    6.4799    7.6138    0.0719 C   0  0  0  0  0
    6.9611    6.3339   -0.1011 N   0  0  0  0  0
    7.3537    8.7559    0.1651 C   0  0  0  0  0
    8.5678    8.7124    0.0137 O   0  0  0  0  0
    6.6367    9.8661    0.4902 O   0  0  0  0  0
    7.4010   11.0572    0.7217 C   0  0  0  0  0
    7.9552   11.0603    2.1352 C   0  0  0  0  0
    5.0681   -2.2976   -0.7116 H   0  0  0  0  0
    5.8641   -0.8905   -1.4471 H   0  0  0  0  0
    4.1209   -1.0782   -1.5971 H   0  0  0  0  0
    5.5983   -0.6045    1.0634 H   0  0  0  0  0
    3.8598   -0.8105    0.8719 H   0  0  0  0  0
    4.2563    3.3232   -0.0520 H   0  0  0  0  0
    7.3135    3.7496   -0.1688 H   0  0  0  0  0
    3.7604    5.7303    0.0966 H   0  0  0  0  0
    4.4154    8.3386    0.2766 H   0  0  0  0  0
    7.9473    6.1165   -0.1849 H   0  0  0  0  0
    6.7175   11.9032    0.5957 H   0  0  0  0  0
    8.1952   11.1688   -0.0247 H   0  0  0  0  0
    7.1524   10.9081    2.8646 H   0  0  0  0  0
    8.4580   12.0065    2.3533 H   0  0  0  0  0
    8.6722   10.2457    2.2787 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  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 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
M  END

>  <Chemical Name>
MLS003106901

>  <PubChem CID>
301354

>  <Formula>
C12H15NO4

>  <Molecular Weight>
237.255000

>  <IUPAC Name>
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C=CC1=CC=C(N1)C(=O)OCC

>  <Isomeric SMILES>
CCOC(=O)C=CC1=CC=C(N1)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C12H15NO4/c1-3-16-11(14)8-6-9-5-7-10(13-9)12(15)17-4-2/h5-8,13H,3-4H2,1-2H3

>  <InChI Key>
AAJYCHBLTARBTA-UHFFFAOYSA-N

