
 CHEMBL67143

 55 56  0  0  0  0  0  0  0  0999 V2000
    6.9650   -1.9086    7.4929 C   0  0  0  0  0
    5.6819   -1.1466    7.1814 C   0  0  0  0  0
    5.6061   -0.7500    5.7772 N   0  0  0  0  0
    5.5321   -1.8680    4.8324 C   0  0  0  0  0
    4.7991   -1.3219    3.6040 C   0  0  0  0  0
    4.4399    0.1162    3.9613 C   0  0  0  0  0
    4.4328    0.0909    5.4898 C   0  0  0  0  0
    5.5052    0.9643    3.4977 O   0  0  0  0  0
    5.2550    2.3034    3.5731 C   0  0  0  0  0
    4.1422    2.7952    3.6912 O   0  0  0  0  0
    6.5183    3.0043    3.5662 C   0  0  0  0  0
    6.8009    4.3664    3.4816 C   0  0  0  0  0
    8.2351    4.5123    3.5200 C   0  0  0  0  0
    8.7535    3.2386    3.6750 C   0  0  0  0  0
    7.7223    2.3499    3.7025 N   0  0  0  0  0
    9.0327    5.7305    3.3925 C   0  0  0  0  0
    8.5594    6.8579    3.3653 O   0  0  0  0  0
   10.3575    5.4461    3.2255 O   0  0  0  0  0
   11.2344    6.5219    2.8325 C   0  0  0  0  0
   12.5049    6.3421    3.6659 C   0  0  0  0  0
   11.4591    6.4706    1.2846 C   0  0  0  0  0
   11.9006    5.0694    0.8169 C   0  0  0  0  0
   10.1424    6.8126    0.5519 C   0  0  0  0  0
   12.5176    7.4998    0.8496 C   0  0  0  0  0
    5.8085    5.4711    3.3278 C   0  0  0  0  0
    7.0284   -2.1108    8.5670 H   0  0  0  0  0
    7.8489   -1.3277    7.2080 H   0  0  0  0  0
    7.0015   -2.8702    6.9715 H   0  0  0  0  0
    5.6711   -0.2458    7.8068 H   0  0  0  0  0
    4.8145   -1.7518    7.4715 H   0  0  0  0  0
    4.9726   -2.7191    5.2390 H   0  0  0  0  0
    6.5353   -2.2139    4.5630 H   0  0  0  0  0
    5.4208   -1.3847    2.7050 H   0  0  0  0  0
    3.8861   -1.9068    3.4426 H   0  0  0  0  0
    3.4841    0.4131    3.5162 H   0  0  0  0  0
    4.5527    1.0849    5.9314 H   0  0  0  0  0
    3.5086   -0.3676    5.8619 H   0  0  0  0  0
    9.7776    2.8966    3.7594 H   0  0  0  0  0
    7.8013    1.3455    3.8158 H   0  0  0  0  0
   10.8065    7.4932    3.1089 H   0  0  0  0  0
   12.9882    5.3806    3.4666 H   0  0  0  0  0
   12.2546    6.3410    4.7332 H   0  0  0  0  0
   13.2259    7.1457    3.4936 H   0  0  0  0  0
   12.8538    4.7736    1.2670 H   0  0  0  0  0
   12.0328    5.0428   -0.2707 H   0  0  0  0  0
   11.1577    4.3054    1.0716 H   0  0  0  0  0
    9.7476    7.7797    0.8812 H   0  0  0  0  0
    9.3718    6.0539    0.7219 H   0  0  0  0  0
   10.2956    6.8705   -0.5319 H   0  0  0  0  0
   12.2686    8.5009    1.2182 H   0  0  0  0  0
   12.5885    7.5556   -0.2425 H   0  0  0  0  0
   13.5140    7.2373    1.2203 H   0  0  0  0  0
    6.1408    6.3802    3.8363 H   0  0  0  0  0
    4.8395    5.2091    3.7602 H   0  0  0  0  0
    5.6627    5.6983    2.2670 H   0  0  0  0  0
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  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  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
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 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL67143

>  <PubChem CID>
44307139

>  <Formula>
C19H30N2O4

>  <Molecular Weight>
350.459000

>  <IUPAC Name>
4-O-(3,3-dimethylbutan-2-yl) 2-O-(1-ethylpyrrolidin-3-yl) 3-methyl-1H-pyrrole-2,4-dicarboxylate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1CCC(C1)OC(=O)C2=C(C(=CN2)C(=O)OC(C)C(C)(C)C)C

>  <Isomeric SMILES>
CCN1CCC(C1)OC(=O)C2=C(C(=CN2)C(=O)OC(C)C(C)(C)C)C

>  <InChI Std. ID>
InChI=1S/C19H30N2O4/c1-7-21-9-8-14(11-21)25-18(23)16-12(2)15(10-20-16)17(22)24-13(3)19(4,5)6/h10,13-14,20H,7-9,11H2,1-6H3

>  <InChI Key>
DICFAXZCXKVYRH-UHFFFAOYSA-N

