
 CHEMBL3597522

 72 75  0  0  0  0  0  0  0  0999 V2000
    7.1632   -5.8477   -6.8426 C   0  0  0  0  0
    5.8151   -5.4989   -6.8500 C   0  0  0  0  0
    5.0507   -5.6484   -5.6908 C   0  0  0  0  0
    5.6273   -6.1330   -4.5141 C   0  0  0  0  0
    6.9771   -6.4893   -4.5153 C   0  0  0  0  0
    7.7425   -6.3467   -5.6777 C   0  0  0  0  0
    4.7687   -6.2245   -3.4510 O   0  0  0  0  0
    5.3371   -6.2747   -2.1412 C   0  0  0  0  0
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    6.7483   -4.9227   -0.5408 C   0  0  0  0  0
    7.0637   -3.5247   -0.0063 C   0  0  0  0  0
    8.3079   -3.5199    0.6962 O   0  0  0  0  0
    9.4600   -3.4568   -0.0405 C   0  0  0  0  0
   10.6285   -3.7203    0.6772 C   0  0  0  0  0
   11.8768   -3.7152    0.0441 C   0  0  0  0  0
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    9.5542   -3.1687   -1.4009 C   0  0  0  0  0
   13.2461   -3.4436   -2.0561 C   0  0  0  0  0
   14.4561   -3.1782   -1.5394 C   0  0  0  0  0
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   16.2214   -4.4172   -2.7574 C   0  0  0  0  0
   17.2566   -4.4749   -3.6800 C   0  0  0  0  0
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   17.1270   -2.0620   -3.9795 C   0  0  0  0  0
   16.1066   -2.0075   -3.0142 C   0  0  0  0  0
   15.7695   -0.6693   -2.8877 N   0  0  0  0  0
   16.5006    0.0915   -3.7675 C   0  0  0  0  0
   17.3352   -0.7392   -4.4808 C   0  0  0  0  0
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   17.5384   -0.4262   -6.9489 C   0  0  0  0  0
   18.4511   -0.0068   -8.0918 C   0  0  0  0  0
   17.7234   -0.1169   -9.3996 C   0  0  0  0  0
   17.6724   -1.1004  -10.1171 O   0  0  0  0  0
   17.0566    1.0090   -9.7211 O   0  0  0  0  0
   14.8560   -0.0787   -1.9195 C   0  0  0  0  0
   13.4231   -0.0786   -2.3765 C   0  0  0  0  0
   12.9836   -0.2309   -3.5040 O   0  0  0  0  0
   12.5757    0.1853   -1.3553 O   0  0  0  0  0
    7.7607   -5.7373   -7.7434 H   0  0  0  0  0
    5.3570   -5.1120   -7.7563 H   0  0  0  0  0
    3.9984   -5.3753   -5.7020 H   0  0  0  0  0
    7.4696   -6.8954   -3.6392 H   0  0  0  0  0
    8.7912   -6.6313   -5.6727 H   0  0  0  0  0
    6.1526   -7.0010   -2.0713 H   0  0  0  0  0
    4.5545   -6.6579   -1.4750 H   0  0  0  0  0
    4.8249   -4.3393   -1.3512 H   0  0  0  0  0
    6.1408   -4.2885   -2.5026 H   0  0  0  0  0
    7.6597   -5.4151   -0.9004 H   0  0  0  0  0
    6.3793   -5.5454    0.2835 H   0  0  0  0  0
    6.2913   -3.2498    0.7220 H   0  0  0  0  0
    7.0260   -2.7432   -0.7727 H   0  0  0  0  0
   10.5667   -3.9530    1.7377 H   0  0  0  0  0
   12.7591   -3.9580    0.6303 H   0  0  0  0  0
   10.8467   -2.9329   -3.0987 H   0  0  0  0  0
    8.6838   -2.9555   -2.0113 H   0  0  0  0  0
   13.1604   -3.6539   -3.1228 H   0  0  0  0  0
   14.6237   -2.9358   -0.4963 H   0  0  0  0  0
   15.8577   -5.3409   -2.3115 H   0  0  0  0  0
   17.7024   -5.4318   -3.9384 H   0  0  0  0  0
   18.4921   -3.3693   -5.0496 H   0  0  0  0  0
   16.3542    1.1621   -3.8343 H   0  0  0  0  0
   19.1417   -0.9612   -5.5936 H   0  0  0  0  0
   18.5869    0.6988   -5.4275 H   0  0  0  0  0
   16.6384    0.2032   -6.9453 H   0  0  0  0  0
   17.1869   -1.4532   -7.1165 H   0  0  0  0  0
   19.3396   -0.6451   -8.1436 H   0  0  0  0  0
   18.8073    1.0210   -7.9635 H   0  0  0  0  0
   16.6033    0.7844  -10.5614 H   0  0  0  0  0
   15.1679    0.9585   -1.7518 H   0  0  0  0  0
   14.9663   -0.6181   -0.9758 H   0  0  0  0  0
   11.6846    0.1129   -1.7582 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 55  1  0  0  0
 18 56  1  0  0  0
 19 20  2  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  2  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 29  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 36  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597522

>  <PubChem CID>
11713438

>  <Formula>
C32H33NO6

>  <Molecular Weight>
527.617000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)C=CC3=CC=CC4=C3N(C=C4CCCC(=O)O)CC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)/C=C/C3=CC=CC4=C3N(C=C4CCCC(=O)O)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C32H33NO6/c34-30(35)13-7-9-26-22-33(23-31(36)37)32-25(8-6-12-29(26)32)17-14-24-15-18-28(19-16-24)39-21-5-4-20-38-27-10-2-1-3-11-27/h1-3,6,8,10-12,14-19,22H,4-5,7,9,13,20-21,23H2,(H,34,35)(H,36,37)/b17-14+

>  <InChI Key>
NTBXOFAJPMVAEU-SAPNQHFASA-N

