
 CHEMBL3597524

 71 74  0  0  0  0  0  0  0  0999 V2000
    6.1058    3.3287   -6.1883 C   0  0  0  0  0
    5.6865    2.1979   -5.4839 C   0  0  0  0  0
    6.4509    1.0232   -5.5045 C   0  0  0  0  0
    7.6493    1.0027   -6.2327 C   0  0  0  0  0
    8.0627    2.1354   -6.9339 C   0  0  0  0  0
    7.2954    3.2977   -6.9155 C   0  0  0  0  0
    9.5342    2.0966   -7.8258 Cl  0  0  0  0  0
    6.0105   -0.1932   -4.7297 C   0  0  0  0  0
    6.5261   -0.1597   -3.2898 C   0  0  0  0  0
    6.1721   -1.4479   -2.5510 C   0  0  0  0  0
    6.6596   -1.4190   -1.1028 C   0  0  0  0  0
    6.3403   -2.6472   -0.4392 O   0  0  0  0  0
    7.1603   -3.7039   -0.7260 C   0  0  0  0  0
    6.5287   -4.9268   -0.9503 C   0  0  0  0  0
    7.2817   -6.0721   -1.2270 C   0  0  0  0  0
    8.6788   -6.0103   -1.2522 C   0  0  0  0  0
    9.3041   -4.7786   -1.0190 C   0  0  0  0  0
    8.5511   -3.6332   -0.7430 C   0  0  0  0  0
    9.5231   -7.1808   -1.5176 C   0  0  0  0  0
    9.2504   -8.4127   -1.0619 C   0  0  0  0  0
   10.1916   -9.5106   -1.2475 C   0  0  0  0  0
   10.3173  -10.1183   -2.5062 C   0  0  0  0  0
   11.1925  -11.1759   -2.7065 C   0  0  0  0  0
   11.9639  -11.6557   -1.6484 C   0  0  0  0  0
   11.8622  -11.0680   -0.3674 C   0  0  0  0  0
   10.9775   -9.9898   -0.1709 C   0  0  0  0  0
   11.1306   -9.6088    1.1540 N   0  0  0  0  0
   12.0227  -10.4431    1.7876 C   0  0  0  0  0
   12.5170  -11.3434    0.8728 C   0  0  0  0  0
   13.5530  -12.3878    1.1400 C   0  0  0  0  0
   14.9680  -11.8452    0.9391 C   0  0  0  0  0
   16.0172  -12.9105    1.2240 C   0  0  0  0  0
   17.3949  -12.3482    1.0319 C   0  0  0  0  0
   18.0244  -12.3233   -0.0118 O   0  0  0  0  0
   17.8967  -11.8043    2.1559 O   0  0  0  0  0
   10.5003   -8.5073    1.8622 C   0  0  0  0  0
   11.4346   -7.3462    2.0585 C   0  0  0  0  0
   11.8317   -6.9299    3.1375 O   0  0  0  0  0
   11.8149   -6.7311    0.9224 O   0  0  0  0  0
    5.5045    4.2340   -6.1687 H   0  0  0  0  0
    4.7575    2.2381   -4.9181 H   0  0  0  0  0
    8.2599    0.1031   -6.2529 H   0  0  0  0  0
    7.6178    4.1791   -7.4617 H   0  0  0  0  0
    6.3678   -1.0962   -5.2404 H   0  0  0  0  0
    4.9152   -0.2557   -4.7377 H   0  0  0  0  0
    6.1003    0.7018   -2.7605 H   0  0  0  0  0
    7.6156   -0.0270   -3.2848 H   0  0  0  0  0
    6.6098   -2.3050   -3.0769 H   0  0  0  0  0
    5.0873   -1.6101   -2.5621 H   0  0  0  0  0
    6.1255   -0.6288   -0.5624 H   0  0  0  0  0
    7.7222   -1.1654   -1.0337 H   0  0  0  0  0
    5.4439   -4.9873   -0.9205 H   0  0  0  0  0
    6.7620   -7.0065   -1.4212 H   0  0  0  0  0
   10.3898   -4.7065   -1.0231 H   0  0  0  0  0
    9.0751   -2.7109   -0.5173 H   0  0  0  0  0
   10.4574   -6.9891   -2.0428 H   0  0  0  0  0
    8.3542   -8.6433   -0.4940 H   0  0  0  0  0
    9.7193   -9.7614   -3.3417 H   0  0  0  0  0
   11.2774  -11.6339   -3.6883 H   0  0  0  0  0
   12.6468  -12.4841   -1.8151 H   0  0  0  0  0
   12.2598  -10.3084    2.8363 H   0  0  0  0  0
   13.3869  -13.2518    0.4854 H   0  0  0  0  0
   13.4399  -12.7529    2.1689 H   0  0  0  0  0
   15.1337  -10.9794    1.5941 H   0  0  0  0  0
   15.0866  -11.4751   -0.0877 H   0  0  0  0  0
   15.9033  -13.7687    0.5517 H   0  0  0  0  0
   15.9267  -13.2980    2.2455 H   0  0  0  0  0
   18.7710  -11.4558    1.8822 H   0  0  0  0  0
   10.2062   -8.8870    2.8476 H   0  0  0  0  0
    9.5841   -8.1811    1.3777 H   0  0  0  0  0
   12.4253   -6.0265    1.2229 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  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  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  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 52  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 54  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  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 61  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 68  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597524

>  <PubChem CID>
122183681

>  <Formula>
C32H32ClNO5

>  <Molecular Weight>
546.060000

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

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C32H32ClNO5/c33-27-10-3-7-24(20-27)6-1-2-19-39-28-17-14-23(15-18-28)13-16-25-8-4-11-29-26(9-5-12-30(35)36)21-34(32(25)29)22-31(37)38/h3-4,7-8,10-11,13-18,20-21H,1-2,5-6,9,12,19,22H2,(H,35,36)(H,37,38)/b16-13+

>  <InChI Key>
SVEIXTCDRMVORE-DTQAZKPQSA-N

