
 CHEMBL3403190

 72 75  0  0  0  0  0  0  0  0999 V2000
    7.5618   -9.6959   -6.0657 C   0  0  0  0  0
    6.1793   -9.5426   -6.1335 C   0  0  0  0  0
    5.4551   -9.2369   -4.9794 C   0  0  0  0  0
    6.1057   -9.0669   -3.7546 C   0  0  0  0  0
    7.4898   -9.2346   -3.6900 C   0  0  0  0  0
    8.2153   -9.5466   -4.8443 C   0  0  0  0  0
    5.2825   -8.7749   -2.7001 O   0  0  0  0  0
    5.8476   -8.0528   -1.6044 C   0  0  0  0  0
    5.8944   -6.5566   -1.9150 C   0  0  0  0  0
    6.8462   -5.8233   -0.9781 C   0  0  0  0  0
    6.8016   -4.3109   -1.1954 C   0  0  0  0  0
    7.8616   -3.6664   -0.4849 O   0  0  0  0  0
    9.1175   -3.7416   -1.0234 C   0  0  0  0  0
   10.1629   -3.6149   -0.1068 C   0  0  0  0  0
   11.4945   -3.6858   -0.5284 C   0  0  0  0  0
   11.7971   -3.8660   -1.8810 C   0  0  0  0  0
   10.7467   -3.9830   -2.7977 C   0  0  0  0  0
    9.4149   -3.9119   -2.3747 C   0  0  0  0  0
   13.1738   -3.9669   -2.3735 C   0  0  0  0  0
   14.1582   -3.1437   -1.9821 C   0  0  0  0  0
   15.4845   -3.2232   -2.5872 C   0  0  0  0  0
   15.8643   -2.2612   -3.5617 C   0  0  0  0  0
   17.1351   -2.3952   -4.1447 C   0  0  0  0  0
   18.0271   -3.4183   -3.7758 C   0  0  0  0  0
   17.6261   -4.3374   -2.8052 C   0  0  0  0  0
   16.3697   -4.2477   -2.2203 C   0  0  0  0  0
   17.2693   -1.3810   -5.0682 N   0  0  0  0  0
   16.1432   -0.6075   -5.0901 C   0  0  0  0  0
   15.2468   -1.1046   -4.1634 C   0  0  0  0  0
   13.9028   -0.5117   -3.8844 C   0  0  0  0  0
   13.9511    0.4691   -2.7399 C   0  0  0  0  0
   13.8858    0.2150   -1.5474 O   0  0  0  0  0
   14.1059    1.7481   -3.1459 O   0  0  0  0  0
   18.4239   -1.1503   -5.9219 C   0  0  0  0  0
   19.4482   -0.2318   -5.2635 C   0  0  0  0  0
   20.6297    0.0175   -6.1897 C   0  0  0  0  0
   21.6210    0.9403   -5.5442 C   0  0  0  0  0
   21.6173    2.1579   -5.6053 O   0  0  0  0  0
   22.5470    0.2831   -4.8215 O   0  0  0  0  0
    8.1284   -9.9396   -6.9604 H   0  0  0  0  0
    5.6630   -9.6636   -7.0818 H   0  0  0  0  0
    4.3758   -9.1211   -5.0359 H   0  0  0  0  0
    8.0387   -9.1537   -2.7591 H   0  0  0  0  0
    9.2926   -9.6812   -4.7855 H   0  0  0  0  0
    6.8149   -8.4547   -1.2896 H   0  0  0  0  0
    5.1793   -8.2097   -0.7491 H   0  0  0  0  0
    4.8808   -6.1446   -1.8338 H   0  0  0  0  0
    6.2046   -6.3868   -2.9529 H   0  0  0  0  0
    7.8634   -6.2028   -1.1326 H   0  0  0  0  0
    6.6033   -6.0410    0.0693 H   0  0  0  0  0
    5.8657   -3.9256   -0.7733 H   0  0  0  0  0
    6.7801   -4.0295   -2.2529 H   0  0  0  0  0
    9.9410   -3.4740    0.9481 H   0  0  0  0  0
   12.2874   -3.6039    0.2107 H   0  0  0  0  0
   10.9558   -4.1129   -3.8576 H   0  0  0  0  0
    8.6425   -3.9794   -3.1319 H   0  0  0  0  0
   13.3530   -4.7132   -3.1446 H   0  0  0  0  0
   14.0055   -2.3520   -1.2543 H   0  0  0  0  0
   19.0105   -3.5025   -4.2275 H   0  0  0  0  0
   18.3035   -5.1335   -2.5060 H   0  0  0  0  0
   16.0755   -4.9769   -1.4690 H   0  0  0  0  0
   16.0634    0.2454   -5.7530 H   0  0  0  0  0
   13.1494   -1.2723   -3.6639 H   0  0  0  0  0
   13.5254    0.0095   -4.7737 H   0  0  0  0  0
   14.1663    2.2470   -2.3044 H   0  0  0  0  0
   18.0553   -0.7134   -6.8580 H   0  0  0  0  0
   18.8616   -2.1229   -6.1721 H   0  0  0  0  0
   19.7981   -0.6715   -4.3206 H   0  0  0  0  0
   18.9785    0.7236   -4.9956 H   0  0  0  0  0
   20.3046    0.4770   -7.1304 H   0  0  0  0  0
   21.1317   -0.9197   -6.4565 H   0  0  0  0  0
   23.1083    0.9946   -4.4465 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 26  1  0  0  0
 21 22  2  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 60  1  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 34  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 33  1  0  0  0
 31 32  2  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 35 68  1  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>
CHEMBL3403190

>  <PubChem CID>
11853184

>  <Formula>
C32H33NO6

>  <Molecular Weight>
527.617000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)C=CC3=C4C(=CC=C3)N(C=C4CC(=O)O)CCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)/C=C/C3=C4C(=CC=C3)N(C=C4CC(=O)O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C32H33NO6/c34-30(35)12-7-19-33-23-26(22-31(36)37)32-25(8-6-11-29(32)33)16-13-24-14-17-28(18-15-24)39-21-5-4-20-38-27-9-2-1-3-10-27/h1-3,6,8-11,13-18,23H,4-5,7,12,19-22H2,(H,34,35)(H,36,37)/b16-13+

>  <InChI Key>
LQAREGHVTIHGAM-DTQAZKPQSA-N

