
 CHEMBL1940530

 72 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1940530

>  <PubChem CID>
57398361

>  <Formula>
C30H34BrClN4OS

>  <Molecular Weight>
614.043000

>  <IUPAC Name>
[(1S,2S,4R)-4-[[1-(4-bromophenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-(5-chloropyridin-2-yl)piperazin-1-yl]methanone

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(C1)(C2=CC=C(C=C2)Br)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)Cl

>  <Isomeric SMILES>
C1CC(C1)(C2=CC=C(C=C2)Br)N[C@@H]3CC[C@@H]([C@H](C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C30H34BrClN4OS/c31-23-4-2-22(3-5-23)30(11-1-12-30)34-25-7-8-26(27(18-25)21-10-17-38-20-21)29(37)36-15-13-35(14-16-36)28-9-6-24(32)19-33-28/h2-6,9-10,17,19-20,25-27,34H,1,7-8,11-16,18H2/t25-,26+,27-/m1/s1

>  <InChI Key>
ACVQDOWULDOCRR-KWXIBIRDSA-N

