
 CHEMBL1940543

 82 88  0  0  0  0  0  0  0  0999 V2000
    2.2657   -8.1866   -0.9181 C   0  0  0  0  0
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   17.9431    0.3024   -1.1315 H   0  0  0  0  0
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   12.3895    2.8547   -2.2277 H   0  0  0  0  0
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   13.0498    3.6487    2.2129 H   0  0  0  0  0
   11.9243    2.2652    1.9321 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940543

>  <PubChem CID>
57396584

>  <Formula>
C34H40N4O3S

>  <Molecular Weight>
584.779000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC2=C(C=C1)OC(=N2)N3CCN(CC3)C(=O)C4CCC(CC4C5=CSC=C5)NC6(CCC6)C7=CC=C(C=C7)OC

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)OC(=N2)N3CCN(CC3)C(=O)[C@H]4CC[C@H](C[C@@H]4C5=CSC=C5)NC6(CCC6)C7=CC=C(C=C7)OC

>  <InChI Std. ID>
InChI=1S/C34H40N4O3S/c1-23-4-11-31-30(20-23)35-33(41-31)38-17-15-37(16-18-38)32(39)28-10-7-26(21-29(28)24-12-19-42-22-24)36-34(13-3-14-34)25-5-8-27(40-2)9-6-25/h4-6,8-9,11-12,19-20,22,26,28-29,36H,3,7,10,13-18,21H2,1-2H3/t26-,28+,29-/m1/s1

>  <InChI Key>
XHHVRKUFLGSPRF-XNFLFYSQSA-N

