
 CHEMBL1940364

 69 73  0  0  0  0  0  0  0  0999 V2000
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    4.6969    7.1886   -1.7278 H   0  0  0  0  0
    4.7525    4.8206   -0.6095 H   0  0  0  0  0
    9.0831    3.7404   -0.3651 H   0  0  0  0  0
    9.3653    4.4035   -1.9748 H   0  0  0  0  0
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   15.1414    0.2324   -3.1430 H   0  0  0  0  0
   16.1614    2.6798   -2.7932 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940364

>  <PubChem CID>
57401815

>  <Formula>
C27H34N4O2S2

>  <Molecular Weight>
510.715000

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

>  <XlogP>
4.4

>  <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=CS5

>  <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=CS5

>  <InChI Std. ID>
InChI=1S/C27H34N4O2S2/c1-19(20-3-6-23(33-2)7-4-20)29-22-5-8-24(25(17-22)21-9-15-34-18-21)26(32)30-11-13-31(14-12-30)27-28-10-16-35-27/h3-4,6-7,9-10,15-16,18-19,22,24-25,29H,5,8,11-14,17H2,1-2H3/t19-,22-,24+,25-/m1/s1

>  <InChI Key>
JANHUOBCFXTIKL-FHTJMNSISA-N

