
 CHEMBL1929526

 62 63  0  0  0  0  0  0  0  0999 V2000
    1.7774   -3.6395    6.1429 C   0  0  0  0  0
    2.0549   -2.7557    5.0665 O   0  0  0  0  0
    2.9712   -1.7352    5.4508 C   0  0  0  0  0
    3.2022   -0.8257    4.2732 C   0  0  0  0  0
    2.3465    0.2578    4.0369 C   0  0  0  0  0
    2.5550    1.0989    2.9443 C   0  0  0  0  0
    3.6159    0.8611    2.0714 C   0  0  0  0  0
    4.4719   -0.2287    2.2756 C   0  0  0  0  0
    4.2534   -1.0701    3.3768 C   0  0  0  0  0
    5.5929   -0.5147    1.3060 C   0  0  0  0  0
    5.2692   -1.6102    0.2702 C   0  0  0  0  0
    4.2202   -1.1907   -0.7296 C   0  0  0  0  0
    4.3136   -1.1969   -2.0735 C   0  0  0  0  0
    3.2168   -0.7919   -3.0167 C   0  0  0  0  0
    1.9850   -1.6892   -2.9388 C   0  0  0  0  0
    0.8478   -0.7795   -3.3763 C   0  0  0  0  0
    1.3344    0.5982   -3.0046 C   0  0  0  0  0
    0.6549    1.6125   -3.0452 O   0  0  0  0  0
    2.6951    0.5238   -2.7107 N   0  0  0  0  0
    3.5170    1.7288   -2.7141 C   0  0  0  0  0
    3.8308    2.2112   -4.1327 C   0  0  0  0  0
    4.5714    3.5494   -4.1245 C   0  0  0  0  0
    4.7928    4.0638   -5.5489 C   0  0  0  0  0
    5.5018    5.4181   -5.5550 C   0  0  0  0  0
    5.6758    5.9437   -6.9749 C   0  0  0  0  0
    6.3634    7.2773   -6.9639 C   0  0  0  0  0
    5.8259    8.3667   -6.8580 O   0  0  0  0  0
    7.7032    7.1742   -7.0436 O   0  0  0  0  0
    6.4742   -1.9678   -0.4088 O   0  0  0  0  0
    1.0700   -4.3966    5.7941 H   0  0  0  0  0
    1.3239   -3.0970    6.9781 H   0  0  0  0  0
    2.6922   -4.1417    6.4723 H   0  0  0  0  0
    3.9185   -2.1833    5.7746 H   0  0  0  0  0
    2.5656   -1.1608    6.2930 H   0  0  0  0  0
    1.5061    0.4459    4.7014 H   0  0  0  0  0
    1.8838    1.9352    2.7676 H   0  0  0  0  0
    3.7567    1.5226    1.2195 H   0  0  0  0  0
    4.9030   -1.9290    3.5375 H   0  0  0  0  0
    6.4846   -0.8085    1.8769 H   0  0  0  0  0
    5.8912    0.4103    0.7933 H   0  0  0  0  0
    4.9144   -2.5126    0.7814 H   0  0  0  0  0
    3.2753   -0.8758   -0.2862 H   0  0  0  0  0
    5.2280   -1.5474   -2.5467 H   0  0  0  0  0
    3.5955   -0.7683   -4.0462 H   0  0  0  0  0
    1.7907   -2.0351   -1.9151 H   0  0  0  0  0
    2.0739   -2.5782   -3.5714 H   0  0  0  0  0
    0.7010   -0.8194   -4.4599 H   0  0  0  0  0
   -0.0848   -1.0173   -2.8592 H   0  0  0  0  0
    4.4370    1.5408   -2.1521 H   0  0  0  0  0
    2.9603    2.5081   -2.1807 H   0  0  0  0  0
    2.8992    2.3155   -4.7026 H   0  0  0  0  0
    4.4341    1.4593   -4.6554 H   0  0  0  0  0
    5.5361    3.4343   -3.6163 H   0  0  0  0  0
    3.9912    4.2872   -3.5570 H   0  0  0  0  0
    3.8253    4.1572   -6.0576 H   0  0  0  0  0
    5.3859    3.3355   -6.1150 H   0  0  0  0  0
    6.4815    5.3264   -5.0700 H   0  0  0  0  0
    4.9269    6.1419   -4.9638 H   0  0  0  0  0
    4.7069    6.0682   -7.4722 H   0  0  0  0  0
    6.2550    5.2458   -7.5905 H   0  0  0  0  0
    8.0140    8.1033   -7.0074 H   0  0  0  0  0
    6.8155   -1.1570   -0.8219 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  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 29  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
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 14 19  1  0  0  0
 14 15  1  0  0  0
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 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1929526

>  <PubChem CID>
56949974

>  <Formula>
C23H33NO5

>  <Molecular Weight>
403.519000

>  <IUPAC Name>
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COCC1=CC=CC(=C1)CC(C=CC2CCC(=O)N2CCCCCCC(=O)O)O

>  <Isomeric SMILES>
COCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H33NO5/c1-29-17-19-8-6-7-18(15-19)16-21(25)12-10-20-11-13-22(26)24(20)14-5-3-2-4-9-23(27)28/h6-8,10,12,15,20-21,25H,2-5,9,11,13-14,16-17H2,1H3,(H,27,28)/b12-10+/t20-,21+/m0/s1

>  <InChI Key>
ASGXLBAYRUCXJB-RWDVLYHFSA-N

