
 CHEMBL1940368

 75 80  0  0  0  0  0  0  0  0999 V2000
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    4.5262    5.2986   -3.3921 H   0  0  0  0  0
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    7.6317    4.5883   -2.6538 H   0  0  0  0  0
    9.2597    3.9335   -2.4693 H   0  0  0  0  0
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    8.3003    6.7989   -1.9076 H   0  0  0  0  0
   10.7764    6.0693    0.7995 H   0  0  0  0  0
    9.1521    6.7034    0.4972 H   0  0  0  0  0
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    8.9777    4.4178    1.3222 H   0  0  0  0  0
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   15.5303   10.4772   -1.2782 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940368

>  <PubChem CID>
57391304

>  <Formula>
C31H36N4O3S

>  <Molecular Weight>
544.714000

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

>  <XlogP>
5.2

>  <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=NC6=CC=CC=C6O5

>  <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=NC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C31H36N4O3S/c1-21(22-7-10-25(37-2)11-8-22)32-24-9-12-26(27(19-24)23-13-18-39-20-23)30(36)34-14-16-35(17-15-34)31-33-28-5-3-4-6-29(28)38-31/h3-8,10-11,13,18,20-21,24,26-27,32H,9,12,14-17,19H2,1-2H3/t21-,24-,26+,27-/m1/s1

>  <InChI Key>
XCTOVKLMGQYVBN-UFLJZRJVSA-N

