
 CHEMBL3597529

 78 81  0  0  0  0  0  0  0  0999 V2000
    6.7206    0.8089    5.0796 C   0  0  0  0  0
    6.5519    0.4820    3.6310 C   0  0  0  0  0
    6.5539   -0.7542    3.0089 C   0  0  0  0  0
    6.3588   -0.5258    1.6119 C   0  0  0  0  0
    6.2124    0.8560    1.4062 C   0  0  0  0  0
    6.3986    1.4514    2.6496 N   0  0  0  0  0
    6.4769    2.8789    2.9317 C   0  0  0  0  0
    7.8915    3.3787    3.0204 C   0  0  0  0  0
    8.3797    3.9503    3.9856 O   0  0  0  0  0
    8.6276    3.2013    1.9072 O   0  0  0  0  0
    5.9654    1.3550    0.1016 C   0  0  0  0  0
    5.9035    0.4552   -0.9742 C   0  0  0  0  0
    6.0711   -0.9069   -0.7780 C   0  0  0  0  0
    6.2909   -1.4036    0.5056 C   0  0  0  0  0
    5.7133    2.7723   -0.1312 C   0  0  0  0  0
    6.5869    3.5544   -0.7826 C   0  0  0  0  0
    6.3952    5.0013   -0.9329 C   0  0  0  0  0
    7.5009    5.8474   -0.7828 C   0  0  0  0  0
    7.3495    7.2330   -0.8728 C   0  0  0  0  0
    6.0906    7.7823   -1.1036 C   0  0  0  0  0
    4.9961    6.9495   -1.3246 C   0  0  0  0  0
    5.1481    5.5630   -1.2353 C   0  0  0  0  0
    6.0098    9.1467   -1.1563 O   0  0  0  0  0
    5.0424    9.7057   -0.2557 C   0  0  0  0  0
    5.5870    9.7484    1.1729 C   0  0  0  0  0
    4.5822   10.3695    2.1414 C   0  0  0  0  0
    5.1471   10.4168    3.5629 C   0  0  0  0  0
    4.1959   11.0889    4.5270 C   0  0  0  0  0
    3.3104   10.3015    5.2808 C   0  0  0  0  0
    2.4194   10.8933    6.1747 C   0  0  0  0  0
    2.3975   12.2773    6.3176 C   0  0  0  0  0
    3.2678   13.0734    5.5693 C   0  0  0  0  0
    4.1735   12.4877    4.6788 C   0  0  0  0  0
    5.0423   13.1965    3.8898 O   0  0  0  0  0
    5.4041   14.4911    4.3547 C   0  0  0  0  0
    6.7407   -2.0899    3.6642 C   0  0  0  0  0
    8.2195   -2.4402    3.8287 C   0  0  0  0  0
    8.3960   -3.7949    4.4994 C   0  0  0  0  0
    9.8532   -4.1173    4.6465 C   0  0  0  0  0
   10.5492   -4.7008    3.8310 O   0  0  0  0  0
   10.3774   -3.6538    5.7955 O   0  0  0  0  0
    6.8370   -0.0941    5.6859 H   0  0  0  0  0
    5.8447    1.3451    5.4584 H   0  0  0  0  0
    7.6107    1.4249    5.2383 H   0  0  0  0  0
    5.9812    3.0560    3.8921 H   0  0  0  0  0
    5.9166    3.4628    2.2075 H   0  0  0  0  0
    9.5093    3.5623    2.1336 H   0  0  0  0  0
    5.7096    0.8243   -1.9794 H   0  0  0  0  0
    6.0196   -1.5898   -1.6214 H   0  0  0  0  0
    6.4110   -2.4735    0.6509 H   0  0  0  0  0
    4.7892    3.1594    0.2885 H   0  0  0  0  0
    7.5246    3.1466   -1.1543 H   0  0  0  0  0
    8.4857    5.4358   -0.5741 H   0  0  0  0  0
    8.2091    7.8841   -0.7406 H   0  0  0  0  0
    4.0248    7.3615   -1.5788 H   0  0  0  0  0
    4.2828    4.9278   -1.4090 H   0  0  0  0  0
    4.0789    9.1863   -0.3034 H   0  0  0  0  0
    4.8569   10.7297   -0.6001 H   0  0  0  0  0
    6.5260   10.3159    1.1825 H   0  0  0  0  0
    5.8432    8.7362    1.5081 H   0  0  0  0  0
    3.6530    9.7853    2.1326 H   0  0  0  0  0
    4.3230   11.3796    1.8017 H   0  0  0  0  0
    6.1134   10.9362    3.5758 H   0  0  0  0  0
    5.3608    9.3980    3.9117 H   0  0  0  0  0
    3.3135    9.2191    5.1744 H   0  0  0  0  0
    1.7400   10.2748    6.7553 H   0  0  0  0  0
    1.6967   12.7408    7.0073 H   0  0  0  0  0
    3.2047   14.1495    5.6903 H   0  0  0  0  0
    5.7605   14.4573    5.3900 H   0  0  0  0  0
    4.5744   15.1960    4.2443 H   0  0  0  0  0
    6.2277   14.8502    3.7298 H   0  0  0  0  0
    6.2404   -2.8659    3.0722 H   0  0  0  0  0
    6.2436   -2.0927    4.6420 H   0  0  0  0  0
    8.7262   -1.6666    4.4203 H   0  0  0  0  0
    8.7149   -2.4454    2.8489 H   0  0  0  0  0
    7.9296   -4.5931    3.9107 H   0  0  0  0  0
    7.9230   -3.8171    5.4879 H   0  0  0  0  0
   11.3231   -3.9070    5.7441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4 14  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
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 22 56  1  0  0  0
 23 24  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 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
 32 68  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
 36 37  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
 37 38  1  0  0  0
 37 74  1  0  0  0
 37 75  1  0  0  0
 38 39  1  0  0  0
 38 76  1  0  0  0
 38 77  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597529

>  <PubChem CID>
122183686

>  <Formula>
C34H37NO6

>  <Molecular Weight>
555.671000

>  <IUPAC Name>
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C2=C(N1CC(=O)O)C(=CC=C2)C=CC3=CC=C(C=C3)OCCCCC4=CC=CC=C4OC)CCCC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=C(N1CC(=O)O)C(=CC=C2)/C=C/C3=CC=C(C=C3)OCCCCC4=CC=CC=C4OC)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C34H37NO6/c1-24-29(12-8-15-32(36)37)30-13-7-11-27(34(30)35(24)23-33(38)39)19-16-25-17-20-28(21-18-25)41-22-6-5-10-26-9-3-4-14-31(26)40-2/h3-4,7,9,11,13-14,16-21H,5-6,8,10,12,15,22-23H2,1-2H3,(H,36,37)(H,38,39)/b19-16+

>  <InChI Key>
DVCMDMWEEGUIIT-KNTRCKAVSA-N

