
 CHEMBL1940356

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.4831   -1.4448    0.7449 C   0  0  0  0  0
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    4.7918    7.1898   -2.6843 H   0  0  0  0  0
    4.7715    4.9861   -1.2646 H   0  0  0  0  0
    8.2523    1.1996   -4.0957 H   0  0  0  0  0
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   10.0343    2.3304   -5.3231 H   0  0  0  0  0
    8.8910    3.5446   -4.7130 H   0  0  0  0  0
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   12.5342    7.5414   -4.1902 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940356

>  <PubChem CID>
57403426

>  <Formula>
C29H36N4O2S

>  <Molecular Weight>
504.693000

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

>  <XlogP>
4.3

>  <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=CC=CC=N5

>  <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=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C29H36N4O2S/c1-21(22-6-9-25(35-2)10-7-22)31-24-8-11-26(27(19-24)23-12-18-36-20-23)29(34)33-16-14-32(15-17-33)28-5-3-4-13-30-28/h3-7,9-10,12-13,18,20-21,24,26-27,31H,8,11,14-17,19H2,1-2H3/t21-,24-,26+,27-/m1/s1

>  <InChI Key>
LWPKSWPTIIGBGQ-UFLJZRJVSA-N

