
 CHEMBL93764

 67 69  0  0  0  0  0  0  0  0999 V2000
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    8.1250   -7.3140   -1.5097 H   0  0  0  0  0
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   11.7981    0.0762   -0.4443 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
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 32 64  1  0  0  0
 33 34  1  0  0  0
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 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL93764

>  <PubChem CID>
14739716

>  <Formula>
C29H31NO6

>  <Molecular Weight>
489.568000

>  <IUPAC Name>
3-[[3-(2-carboxyethyl)-4-(6-phenylhexoxy)phenyl]carbamoyl]benzoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCCCCOC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)C(=O)O)CCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCCCCOC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)C(=O)O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H31NO6/c31-27(32)17-14-22-20-25(30-28(33)23-12-8-13-24(19-23)29(34)35)15-16-26(22)36-18-7-2-1-4-9-21-10-5-3-6-11-21/h3,5-6,8,10-13,15-16,19-20H,1-2,4,7,9,14,17-18H2,(H,30,33)(H,31,32)(H,34,35)

>  <InChI Key>
CDIKTOCLIGHBKB-UHFFFAOYSA-N

