
 CHEMBL380492

 82 86  0  0  0  0  0  0  0  0999 V2000
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    5.2904    5.8531   -1.1689 H   0  0  0  0  0
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    7.6938    3.9895   -3.1840 H   0  0  0  0  0
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    9.6118    6.9545   -0.9787 H   0  0  0  0  0
    9.1059    8.4721   -1.7320 H   0  0  0  0  0
    7.2475    7.3548   -0.5324 H   0  0  0  0  0
    6.8954    7.5590   -2.2431 H   0  0  0  0  0
   10.8927    8.4261   -3.4023 H   0  0  0  0  0
   11.0696    7.0641   -4.4579 H   0  0  0  0  0
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   14.4808    5.1827   -0.0390 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL380492

>  <PubChem CID>
11685733

>  <Formula>
C34H40ClN3O4

>  <Molecular Weight>
590.161000

>  <IUPAC Name>
2-[4-[[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]-4-phenylpiperidin-1-yl]-2-methylpropanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C(=O)O)N1CCC(CC1)(C2=CC=CC=C2)C(=O)NC3CCN(CC3)CC4=CC(=CC=C4)OC5=CC=CC=C5Cl

>  <Isomeric SMILES>
CC(C)(C(=O)O)N1CCC(CC1)(C2=CC=CC=C2)C(=O)NC3CCN(CC3)CC4=CC(=CC=C4)OC5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C34H40ClN3O4/c1-33(2,32(40)41)38-21-17-34(18-22-38,26-10-4-3-5-11-26)31(39)36-27-15-19-37(20-16-27)24-25-9-8-12-28(23-25)42-30-14-7-6-13-29(30)35/h3-14,23,27H,15-22,24H2,1-2H3,(H,36,39)(H,40,41)

>  <InChI Key>
TXEFMFGXKKPZEW-UHFFFAOYSA-N

