
 CHEMBL3597527

 74 77  0  0  0  0  0  0  0  0999 V2000
    0.1273    7.5326   -4.0362 C   0  0  0  0  0
    1.4733    7.9754   -3.5181 C   0  0  0  0  0
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    3.8496    8.4127   -3.9029 C   0  0  0  0  0
    2.5913    8.0303   -4.3773 C   0  0  0  0  0
    2.4886    7.6126   -6.0547 Cl  0  0  0  0  0
    0.5575    8.1816   -1.1161 C   0  0  0  0  0
    0.3843    6.7515   -0.5975 C   0  0  0  0  0
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    0.0100    6.4537   -3.8965 H   0  0  0  0  0
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    5.0040    9.0209   -2.1921 H   0  0  0  0  0
    4.7007    8.4580   -4.5778 H   0  0  0  0  0
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    0.7833    8.8481   -0.2730 H   0  0  0  0  0
    1.2993    6.4261   -0.0868 H   0  0  0  0  0
    0.2281    6.0608   -1.4347 H   0  0  0  0  0
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   -2.8148    4.6758   -1.0061 H   0  0  0  0  0
   -7.3235    5.6679   -1.7332 H   0  0  0  0  0
   -8.5939    4.8902    0.9756 H   0  0  0  0  0
   -9.9087    7.3835   -0.6937 H   0  0  0  0  0
  -11.8933    7.5392   -2.1414 H   0  0  0  0  0
  -12.8403    5.5100   -3.1887 H   0  0  0  0  0
  -10.7049    0.9144   -2.2385 H   0  0  0  0  0
  -13.6086    3.1383   -3.6744 H   0  0  0  0  0
  -13.1180    1.4566   -3.5322 H   0  0  0  0  0
  -11.3234    1.8321   -5.2613 H   0  0  0  0  0
  -11.8133    3.5091   -5.4102 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2  7  1  0  0  0
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  3  9  1  0  0  0
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 33 34  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 37 72  1  0  0  0
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 38 40  1  0  0  0
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 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597527

>  <PubChem CID>
122183684

>  <Formula>
C33H34ClNO5

>  <Molecular Weight>
560.087000

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

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C=CC3=CC=CC4=C3N(C=C4CCCC(=O)O)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)/C=C/C3=CC=CC4=C3N(C=C4CCCC(=O)O)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C33H34ClNO5/c1-23-25(8-5-12-30(23)34)7-2-3-20-40-28-18-15-24(16-19-28)14-17-26-9-4-11-29-27(10-6-13-31(36)37)21-35(33(26)29)22-32(38)39/h4-5,8-9,11-12,14-19,21H,2-3,6-7,10,13,20,22H2,1H3,(H,36,37)(H,38,39)/b17-14+

>  <InChI Key>
BRQUMMADGSMAMB-SAPNQHFASA-N

