
 CHEMBL1940354

 72 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1940354

>  <PubChem CID>
57399921

>  <Formula>
C29H35ClN4O2S

>  <Molecular Weight>
539.135000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)OC)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/C29H35ClN4O2S/c1-20(21-3-7-25(36-2)8-4-21)32-24-6-9-26(27(17-24)22-11-16-37-19-22)29(35)34-14-12-33(13-15-34)28-10-5-23(30)18-31-28/h3-5,7-8,10-11,16,18-20,24,26-27,32H,6,9,12-15,17H2,1-2H3/t20-,24-,26+,27-/m1/s1

>  <InChI Key>
YUOZXCMLTVGRGZ-PBBMNAFMSA-N

