
 CHEMBL1940362

 76 80  0  0  0  0  0  0  0  0999 V2000
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   10.9945    4.1680   -3.1658 H   0  0  0  0  0
    9.3695    4.8428   -3.4031 H   0  0  0  0  0
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    9.3883    3.1928   -1.5860 H   0  0  0  0  0
   10.3041    5.0752   -9.0716 H   0  0  0  0  0
   13.2099    6.5122   -6.2667 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940362

>  <PubChem CID>
57391211

>  <Formula>
C30H38N4O3S

>  <Molecular Weight>
534.719000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

>  <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)OC

>  <InChI Std. ID>
InChI=1S/C30H38N4O3S/c1-21(22-4-7-25(36-2)8-5-22)32-24-6-10-27(28(18-24)23-12-17-38-20-23)30(35)34-15-13-33(14-16-34)29-11-9-26(37-3)19-31-29/h4-5,7-9,11-12,17,19-21,24,27-28,32H,6,10,13-16,18H2,1-3H3/t21-,24-,27+,28-/m1/s1

>  <InChI Key>
GWANAUJTYJQSLE-MPQQFYCHSA-N

