-ISIS-  08091621332D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.5292    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -0.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    2.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <ID> (BBL000027)
BBL000027

>  <Rotatable_Bonds> (BBL000027)
6

>  <logP> (BBL000027)
3.853

>  <PSA> (BBL000027)
68.39

>  <H_Donors> (BBL000027)
1

>  <H_Acceptors> (BBL000027)
4

>  <Number_of_rings> (BBL000027)
1

>  <NAME> (BBL000027)
diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

>  <Mol_Weight> (BBL000027)
239.27

>  <Mol_Formula> (BBL000027)
C12H17NO4

>  <Smiles> (BBL000027)
CCOC(=O)c1[nH]c(c(c1C)C(=O)OCC)C

>  <CAS_Number> (BBL000027)
2436-79-5

>  <Alternative_identifier> (BBL000027)
MFCD00005218

$$$$