
 CHEMBL2413378

 62 64  0  0  0  0  0  0  0  0999 V2000
   -0.9872   -0.6579    2.9449 C   0  0  0  0  0
    0.4063   -0.7400    2.9006 C   0  0  0  0  0
    1.0766   -0.7052    1.6846 C   0  0  0  0  0
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   -3.9593   -0.6083    2.9187 C   0  0  0  0  0
   -5.4369   -0.4626    2.9142 C   0  0  0  0  0
   -6.0864   -0.3514    1.8808 O   0  0  0  0  0
   -6.1269   -0.5663    4.2294 C   0  0  0  0  0
   -5.7063    0.1218    5.3877 C   0  0  0  0  0
   -6.4359   -0.0499    6.5715 C   0  0  0  0  0
   -7.5437   -0.9018    6.6106 C   0  0  0  0  0
   -7.9481   -1.5895    5.4645 C   0  0  0  0  0
   -7.2505   -1.4083    4.2687 C   0  0  0  0  0
   -9.1099   -2.4999    5.5710 C   0  0  0  0  0
   -9.8985   -2.5389    6.4967 O   0  0  0  0  0
   -9.1835   -3.3589    4.5416 O   0  0  0  0  0
   -4.6082    0.9362    5.2801 O   0  0  0  0  0
   -4.1184    1.5867    6.4477 C   0  0  0  0  0
   -3.4569    0.6728    7.4720 C   0  0  0  0  0
   -2.9767   -0.4314    7.2757 O   0  0  0  0  0
   -3.4512    1.2117    8.7104 O   0  0  0  0  0
    2.4376   -0.7190    1.5292 O   0  0  0  0  0
    3.2150   -0.7686    2.7278 C   0  0  0  0  0
    4.6407   -0.3108    2.4381 C   0  0  0  0  0
    4.6635    1.1499    1.9879 C   0  0  0  0  0
    6.0835    1.7055    1.9460 C   0  0  0  0  0
    6.0915    3.0199    1.3893 O   0  0  0  0  0
    6.1069    3.1468    0.0280 C   0  0  0  0  0
    6.1601    2.1034   -0.8988 C   0  0  0  0  0
    6.1711    2.3791   -2.2700 C   0  0  0  0  0
    6.1261    3.6979   -2.7148 C   0  0  0  0  0
    6.0675    4.7452   -1.8003 C   0  0  0  0  0
    6.0588    4.4664   -0.4316 C   0  0  0  0  0
    6.1418    4.0312   -4.4019 Cl  0  0  0  0  0
   -1.4455   -0.6497    3.9288 H   0  0  0  0  0
    0.9213   -0.8175    3.8511 H   0  0  0  0  0
    0.8382   -0.6099   -0.4541 H   0  0  0  0  0
   -1.6217   -0.5088   -0.3884 H   0  0  0  0  0
   -3.7156   -0.2567    0.8562 H   0  0  0  0  0
   -3.5179   -0.8417    3.8775 H   0  0  0  0  0
   -6.1797    0.4591    7.4950 H   0  0  0  0  0
   -8.0871   -1.0302    7.5460 H   0  0  0  0  0
   -7.5651   -1.9264    3.3640 H   0  0  0  0  0
   -9.9546   -3.9254    4.7540 H   0  0  0  0  0
   -4.9086    2.1874    6.9119 H   0  0  0  0  0
   -3.3416    2.2860    6.1180 H   0  0  0  0  0
   -3.0305    0.5288    9.2761 H   0  0  0  0  0
    3.2237   -1.7984    3.1029 H   0  0  0  0  0
    2.8190   -0.1007    3.5008 H   0  0  0  0  0
    5.0834   -0.9356    1.6538 H   0  0  0  0  0
    5.2422   -0.4325    3.3464 H   0  0  0  0  0
    4.0669    1.7713    2.6684 H   0  0  0  0  0
    4.1803    1.2433    1.0088 H   0  0  0  0  0
    6.7951    1.0404    1.4448 H   0  0  0  0  0
    6.4486    1.8047    2.9756 H   0  0  0  0  0
    6.1857    1.0626   -0.5952 H   0  0  0  0  0
    6.2123    1.5587   -2.9816 H   0  0  0  0  0
    6.0277    5.7757   -2.1410 H   0  0  0  0  0
    6.0100    5.2839    0.2839 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 17  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 47  1  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
 24 50  1  0  0  0
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 26 27  1  0  0  0
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 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2413378

>  <PubChem CID>
71654671

>  <Formula>
C28H25ClO8

>  <Molecular Weight>
524.950000

>  <IUPAC Name>
4-(carboxymethoxy)-3-[(E)-3-[4-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC=C1C=CC(=O)C2=C(C=CC(=C2)C(=O)O)OCC(=O)O)OCCCCOC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=CC(=C2)C(=O)O)OCC(=O)O)OCCCCOC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C28H25ClO8/c29-21-7-11-23(12-8-21)36-16-2-1-15-35-22-9-3-19(4-10-22)5-13-25(30)24-17-20(28(33)34)6-14-26(24)37-18-27(31)32/h3-14,17H,1-2,15-16,18H2,(H,31,32)(H,33,34)/b13-5+

>  <InChI Key>
LIPUVXCUHQLFDX-WLRTZDKTSA-N

