
 CHEMBL231261

 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL231261

>  <PubChem CID>
23625784

>  <Formula>
C29H37Cl2N5O3S

>  <Molecular Weight>
606.607000

>  <IUPAC Name>
1-[(3,4-dichlorophenyl)carbamothioylamino]-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(C1)(C(=O)NC(CC2=CC=CC=C2)C(=O)NCCCN3CCOCC3)NC(=S)NC4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1CCC(C1)(C(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCCCN3CCOCC3)NC(=S)NC4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C29H37Cl2N5O3S/c30-23-10-9-22(20-24(23)31)33-28(40)35-29(11-4-5-12-29)27(38)34-25(19-21-7-2-1-3-8-21)26(37)32-13-6-14-36-15-17-39-18-16-36/h1-3,7-10,20,25H,4-6,11-19H2,(H,32,37)(H,34,38)(H2,33,35,40)/t25-/m1/s1

>  <InChI Key>
CVURWAPIHYSXSB-RUZDIDTESA-N

