
 CHEMBL1940535

 74 78  0  0  0  0  0  0  0  0999 V2000
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    8.0732    0.6659   -1.3133 H   0  0  0  0  0
    7.7454    1.5716   -5.4748 H   0  0  0  0  0
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   14.2102   -1.3251   -6.2933 H   0  0  0  0  0
   11.4310    0.0802   -8.2398 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940535

>  <PubChem CID>
57396581

>  <Formula>
C30H37ClN4OS

>  <Molecular Weight>
537.163000

>  <IUPAC Name>
[4-(5-chloropyridin-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methylphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(C)(C)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(C)(C)N[C@@H]2CC[C@@H]([C@H](C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C30H37ClN4OS/c1-21-4-6-23(7-5-21)30(2,3)33-25-9-10-26(27(18-25)22-12-17-37-20-22)29(36)35-15-13-34(14-16-35)28-11-8-24(31)19-32-28/h4-8,11-12,17,19-20,25-27,33H,9-10,13-16,18H2,1-3H3/t25-,26+,27-/m1/s1

>  <InChI Key>
VQKCCZVESKKTGU-KWXIBIRDSA-N

