
 CHEMBL1940528

 72 77  0  0  0  0  0  0  0  0999 V2000
    3.2846   -4.9938   -3.5210 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940528

>  <PubChem CID>
57403534

>  <Formula>
C30H34BrClN4OS

>  <Molecular Weight>
614.043000

>  <IUPAC Name>
[(1S,2S,4R)-4-[[1-(2-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=CC=C2Br)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)Cl

>  <Isomeric SMILES>
C1CC(C1)(C2=CC=CC=C2Br)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/c31-27-5-2-1-4-26(27)30(11-3-12-30)34-23-7-8-24(25(18-23)21-10-17-38-20-21)29(37)36-15-13-35(14-16-36)28-9-6-22(32)19-33-28/h1-2,4-6,9-10,17,19-20,23-25,34H,3,7-8,11-16,18H2/t23-,24+,25-/m1/s1

>  <InChI Key>
PVLWNYFCJZEJFC-DSNGMDLFSA-N

