
 CHEMBL1940529

 72 77  0  0  0  0  0  0  0  0999 V2000
    1.5143   -3.6634    1.0147 C   0  0  0  0  0
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   -0.6717    0.0411    1.1298 C   0  0  0  0  0
    0.0997    2.6378   -2.6621 Br  0  0  0  0  0
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    2.1041   -3.8128    1.9236 H   0  0  0  0  0
    1.5160   -4.5958    0.4394 H   0  0  0  0  0
    0.0394   -2.5487    2.1938 H   0  0  0  0  0
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    2.4640   -2.5962   -0.7084 H   0  0  0  0  0
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    0.1722   -3.8282   -1.2824 H   0  0  0  0  0
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  1  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940529

>  <PubChem CID>
57391313

>  <Formula>
C30H34BrClN4OS

>  <Molecular Weight>
614.043000

>  <IUPAC Name>
[(1S,2S,4R)-4-[[1-(3-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=C2)Br)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)Cl

>  <Isomeric SMILES>
C1CC(C1)(C2=CC(=CC=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/c31-23-4-1-3-22(17-23)30(10-2-11-30)34-25-6-7-26(27(18-25)21-9-16-38-20-21)29(37)36-14-12-35(13-15-36)28-8-5-24(32)19-33-28/h1,3-5,8-9,16-17,19-20,25-27,34H,2,6-7,10-15,18H2/t25-,26+,27-/m1/s1

>  <InChI Key>
JSMNLSLVGSIRJL-KWXIBIRDSA-N

