
 MLS000054921

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.3413   -0.4172   -0.6950 C   0  0  0  0  0
    1.7927   -0.7001   -0.4416 C   0  0  0  0  0
    2.7564    0.2942   -0.6459 C   0  0  0  0  0
    4.1169    0.0213   -0.4348 C   0  0  0  0  0
    4.5370   -1.2640   -0.0472 C   0  0  0  0  0
    3.5651   -2.2604    0.1253 C   0  0  0  0  0
    2.2095   -1.9810   -0.0672 C   0  0  0  0  0
    5.9863   -1.6066    0.1595 C   0  0  0  0  0
    5.1006    1.1110   -0.6584 C   0  0  0  0  0
    6.0600    0.9162   -1.4020 O   0  0  0  0  0
    4.8850    2.4105    0.1105 C   0  0  0  0  0
    5.4424    3.4948   -0.6696 N   0  0  0  0  0
    4.7752    4.0892   -1.6972 C   0  0  0  0  0
    3.6383    3.8324   -2.0645 O   0  0  0  0  0
    5.6484    5.1549   -2.2892 C   0  0  0  0  0
    6.9827    4.9794   -1.5850 C   0  0  0  0  0
    6.7023    3.9839   -0.4976 C   0  0  0  0  0
    7.4891    3.6846    0.3862 O   0  0  0  0  0
    0.1066    0.6325   -0.4895 H   0  0  0  0  0
   -0.2937   -1.0248   -0.0415 H   0  0  0  0  0
    0.0925   -0.6385   -1.7373 H   0  0  0  0  0
    2.4404    1.2756   -0.9972 H   0  0  0  0  0
    3.8576   -3.2702    0.4080 H   0  0  0  0  0
    1.4802   -2.7776    0.0681 H   0  0  0  0  0
    6.0993   -2.5866    0.6360 H   0  0  0  0  0
    6.4664   -0.8744    0.8167 H   0  0  0  0  0
    6.5101   -1.6407   -0.8006 H   0  0  0  0  0
    5.3995    2.3321    1.0731 H   0  0  0  0  0
    3.8234    2.6092    0.2764 H   0  0  0  0  0
    5.7429    5.0201   -3.3699 H   0  0  0  0  0
    5.2141    6.1364   -2.0758 H   0  0  0  0  0
    7.7393    4.5700   -2.2614 H   0  0  0  0  0
    7.3392    5.9213   -1.1601 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
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 12 17  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
M  END

>  <Chemical Name>
MLS000054921

>  <PubChem CID>
2113808

>  <Formula>
C14H15NO3

>  <Molecular Weight>
245.278000

>  <IUPAC Name>
1-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)C(=O)CN2C(=O)CCC2=O

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)C(=O)CN2C(=O)CCC2=O

>  <InChI Std. ID>
InChI=1S/C14H15NO3/c1-9-3-4-10(2)11(7-9)12(16)8-15-13(17)5-6-14(15)18/h3-4,7H,5-6,8H2,1-2H3

>  <InChI Key>
ABRXQVRQIGDIBT-UHFFFAOYSA-N

