
 CHEMBL1933718

 56 58  0  0  0  0  0  0  0  0999 V2000
   10.8873    1.4499    1.5994 C   0  0  0  0  0
    9.7008    2.2862    1.9782 C   0  0  0  0  0
    8.6720    2.5258    1.0572 C   0  0  0  0  0
    7.5840    3.3444    1.3931 C   0  0  0  0  0
    7.5394    3.9302    2.6653 C   0  0  0  0  0
    8.5607    3.6986    3.5851 C   0  0  0  0  0
    9.6392    2.8852    3.2415 C   0  0  0  0  0
    6.4645    3.5726    0.4069 C   0  0  0  0  0
    5.3704    2.4852    0.4241 C   0  0  0  0  0
    4.5803    2.4632    1.7096 C   0  0  0  0  0
    3.2588    2.6634    1.8672 C   0  0  0  0  0
    2.5226    2.6600    3.1757 C   0  0  0  0  0
    2.7942    1.4700    4.0918 C   0  0  0  0  0
    2.4652    2.0125    5.4763 C   0  0  0  0  0
    2.7457    3.4912    5.3473 C   0  0  0  0  0
    2.7570    4.2828    6.2745 O   0  0  0  0  0
    2.8971    3.7937    3.9969 N   0  0  0  0  0
    2.8499    5.1760    3.5334 C   0  0  0  0  0
    1.4208    5.7162    3.4249 C   0  0  0  0  0
    1.3985    7.1399    2.9250 C   0  0  0  0  0
    1.2757    7.4115    1.5559 C   0  0  0  0  0
    1.2709    8.7298    1.0930 C   0  0  0  0  0
    1.3948    9.7918    1.9967 C   0  0  0  0  0
    1.5298    9.5246    3.3637 C   0  0  0  0  0
    1.5315    8.2061    3.8250 C   0  0  0  0  0
    1.3905   11.2060    1.5529 C   0  0  0  0  0
    1.6025   12.1762    2.2557 O   0  0  0  0  0
    1.0966   11.3417    0.2474 O   0  0  0  0  0
    4.4924    2.6979   -0.6831 O   0  0  0  0  0
   10.6437    0.7647    0.7813 H   0  0  0  0  0
   11.2173    0.8406    2.4475 H   0  0  0  0  0
   11.7125    2.0953    1.2817 H   0  0  0  0  0
    8.7208    2.0733    0.0683 H   0  0  0  0  0
    6.7046    4.5668    2.9518 H   0  0  0  0  0
    8.5168    4.1556    4.5709 H   0  0  0  0  0
   10.4343    2.7223    3.9659 H   0  0  0  0  0
    6.8889    3.6409   -0.6044 H   0  0  0  0  0
    6.0150    4.5608    0.5781 H   0  0  0  0  0
    5.8237    1.4975    0.2823 H   0  0  0  0  0
    5.1804    2.2624    2.5961 H   0  0  0  0  0
    2.6400    2.8498    0.9923 H   0  0  0  0  0
    1.4434    2.7289    2.9870 H   0  0  0  0  0
    3.8455    1.1601    4.0742 H   0  0  0  0  0
    2.1897    0.5951    3.8330 H   0  0  0  0  0
    1.4071    1.8743    5.7180 H   0  0  0  0  0
    3.0929    1.5610    6.2489 H   0  0  0  0  0
    3.3739    5.2476    2.5746 H   0  0  0  0  0
    3.4164    5.7861    4.2480 H   0  0  0  0  0
    0.9157    5.6626    4.3980 H   0  0  0  0  0
    0.8253    5.0866    2.7517 H   0  0  0  0  0
    1.1788    6.5991    0.8394 H   0  0  0  0  0
    1.1710    8.9189    0.0273 H   0  0  0  0  0
    1.6308   10.3419    4.0756 H   0  0  0  0  0
    1.6363    8.0159    4.8923 H   0  0  0  0  0
    1.1046   12.3125    0.1078 H   0  0  0  0  0
    4.1863    3.6187   -0.6293 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 29  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1933718

>  <PubChem CID>
57391585

>  <Formula>
C24H27NO4

>  <Molecular Weight>
393.483000

>  <IUPAC Name>
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC=C1)CC(C=CC2CCC(=O)N2CCC3=CC=C(C=C3)C(=O)O)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2CCC(=O)N2CCC3=CC=C(C=C3)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H27NO4/c1-17-3-2-4-19(15-17)16-22(26)11-9-21-10-12-23(27)25(21)14-13-18-5-7-20(8-6-18)24(28)29/h2-9,11,15,21-22,26H,10,12-14,16H2,1H3,(H,28,29)/b11-9+/t21-,22+/m0/s1

>  <InChI Key>
GGVGHMDLZIWZOR-JEUBMUGFSA-N

