
 CHEMBL3597523

 71 74  0  0  0  0  0  0  0  0999 V2000
    7.3236    2.9487   -7.2933 C   0  0  0  0  0
    6.2211    3.1458   -6.4636 C   0  0  0  0  0
    5.7653    2.1097   -5.6468 C   0  0  0  0  0
    6.4073    0.8649   -5.6574 C   0  0  0  0  0
    7.5192    0.6792   -6.4902 C   0  0  0  0  0
    7.9733    1.7162   -7.3060 C   0  0  0  0  0
    5.9326   -0.2520   -4.7630 C   0  0  0  0  0
    6.5825   -0.1793   -3.3801 C   0  0  0  0  0
    6.2174   -1.3985   -2.5371 C   0  0  0  0  0
    6.8409   -1.3256   -1.1437 C   0  0  0  0  0
    6.5432   -2.5110   -0.3972 O   0  0  0  0  0
    7.3130   -3.6014   -0.6968 C   0  0  0  0  0
    6.6370   -4.8131   -0.8356 C   0  0  0  0  0
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    9.2505   -8.3823   -1.0208 C   0  0  0  0  0
   10.1610   -9.5023   -1.2262 C   0  0  0  0  0
   10.2105  -10.1422   -2.4744 C   0  0  0  0  0
   11.0647  -11.2126   -2.6973 C   0  0  0  0  0
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   11.8675  -11.0521   -0.4033 C   0  0  0  0  0
   11.0005   -9.9643   -0.1828 C   0  0  0  0  0
   11.2262   -9.5563    1.1232 N   0  0  0  0  0
   12.1528  -10.3782    1.7237 C   0  0  0  0  0
   12.5933  -11.3000    0.8029 C   0  0  0  0  0
   13.6442  -12.3381    1.0330 C   0  0  0  0  0
   15.0456  -11.7948    0.7515 C   0  0  0  0  0
   16.1116  -12.8538    0.9927 C   0  0  0  0  0
   17.4754  -12.2883    0.7257 C   0  0  0  0  0
   18.0507  -12.2689   -0.3490 O   0  0  0  0  0
   18.0324  -11.7337    1.8181 O   0  0  0  0  0
   10.6297   -8.4460    1.8466 C   0  0  0  0  0
   11.5744   -7.2877    1.9966 C   0  0  0  0  0
   12.0310   -6.8748    3.0530 O   0  0  0  0  0
   11.8953   -6.6716    0.8429 O   0  0  0  0  0
    7.6772    3.7559   -7.9290 H   0  0  0  0  0
    5.7157    4.1078   -6.4520 H   0  0  0  0  0
    4.9060    2.2791   -5.0021 H   0  0  0  0  0
    8.0385   -0.2764   -6.5075 H   0  0  0  0  0
    8.8344    1.5618   -7.9506 H   0  0  0  0  0
    6.1566   -1.2154   -5.2385 H   0  0  0  0  0
    4.8400   -0.2091   -4.6698 H   0  0  0  0  0
    6.2667    0.7376   -2.8670 H   0  0  0  0  0
    7.6740   -0.1248   -3.4814 H   0  0  0  0  0
    6.5477   -2.3104   -3.0489 H   0  0  0  0  0
    5.1281   -1.4857   -2.4398 H   0  0  0  0  0
    6.3895   -0.4914   -0.5939 H   0  0  0  0  0
    7.9135   -1.1118   -1.1878 H   0  0  0  0  0
    5.5553   -4.8422   -0.7345 H   0  0  0  0  0
    6.7859   -6.9136   -1.2450 H   0  0  0  0  0
   10.4895   -4.7023   -1.1624 H   0  0  0  0  0
    9.2613   -2.6551   -0.6451 H   0  0  0  0  0
   10.4471   -7.0109   -2.0828 H   0  0  0  0  0
    8.3765   -8.5816   -0.4092 H   0  0  0  0  0
    9.5706   -9.7986   -3.2848 H   0  0  0  0  0
   11.0909  -11.6949   -3.6708 H   0  0  0  0  0
   12.5603  -12.5084   -1.8581 H   0  0  0  0  0
   12.4491  -10.2210    2.7541 H   0  0  0  0  0
   13.4479  -13.2126    0.4012 H   0  0  0  0  0
   13.5851  -12.6872    2.0719 H   0  0  0  0  0
   15.2425  -10.9209    1.3865 H   0  0  0  0  0
   15.1086  -11.4365   -0.2845 H   0  0  0  0  0
   15.9674  -13.7186    0.3353 H   0  0  0  0  0
   16.0748  -13.2315    2.0210 H   0  0  0  0  0
   18.8901  -11.3840    1.4972 H   0  0  0  0  0
   10.3737   -8.8166    2.8468 H   0  0  0  0  0
    9.6957   -8.1201    1.3975 H   0  0  0  0  0
   12.5170   -5.9640    1.1121 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
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 18 19  2  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 60  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 35  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597523

>  <PubChem CID>
68695885

>  <Formula>
C32H33NO5

>  <Molecular Weight>
511.618000

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

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C=CC3=CC=CC4=C3N(C=C4CCCC(=O)O)CC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)/C=C/C3=CC=CC4=C3N(C=C4CCCC(=O)O)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C32H33NO5/c34-30(35)14-7-12-27-22-33(23-31(36)37)32-26(11-6-13-29(27)32)18-15-25-16-19-28(20-17-25)38-21-5-4-10-24-8-2-1-3-9-24/h1-3,6,8-9,11,13,15-20,22H,4-5,7,10,12,14,21,23H2,(H,34,35)(H,36,37)/b18-15+

>  <InChI Key>
JITXEOCUBFNDSU-OBGWFSINSA-N

