
 CHEMBL188651

 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL188651

>  <PubChem CID>
44397030

>  <Formula>
C29H39Cl2N5O3S

>  <Molecular Weight>
608.623000

>  <IUPAC Name>
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[1-[[(2-thiophen-2-ylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)(CNC(=O)CC2=CC=CS2)N3CCN(CC3)C(=O)C(CC4=C(C=C(C=C4)Cl)Cl)NC(=O)CCN

>  <Isomeric SMILES>
C1CCC(CC1)(CNC(=O)CC2=CC=CS2)N3CCN(CC3)C(=O)[C@@H](CC4=C(C=C(C=C4)Cl)Cl)NC(=O)CCN

>  <InChI Std. ID>
InChI=1S/C29H39Cl2N5O3S/c30-22-7-6-21(24(31)18-22)17-25(34-26(37)8-11-32)28(39)35-12-14-36(15-13-35)29(9-2-1-3-10-29)20-33-27(38)19-23-5-4-16-40-23/h4-7,16,18,25H,1-3,8-15,17,19-20,32H2,(H,33,38)(H,34,37)/t25-/m1/s1

>  <InChI Key>
AWDCZSOETVHKLV-RUZDIDTESA-N

