
 CHEMBL1940545

 80 86  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1940545

>  <PubChem CID>
56951322

>  <Formula>
C33H38FN5O2S

>  <Molecular Weight>
587.758000

>  <IUPAC Name>
[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=C(N6)C=C(C=C7)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CCC2)N[C@@H]3CC[C@@H]([C@H](C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=C(N6)C=C(C=C7)F

>  <InChI Std. ID>
InChI=1S/C33H38FN5O2S/c1-41-26-7-3-23(4-8-26)33(12-2-13-33)37-25-6-9-27(28(20-25)22-11-18-42-21-22)31(40)38-14-16-39(17-15-38)32-35-29-10-5-24(34)19-30(29)36-32/h3-5,7-8,10-11,18-19,21,25,27-28,37H,2,6,9,12-17,20H2,1H3,(H,35,36)/t25-,27+,28-/m1/s1

>  <InChI Key>
LPWVPNDDNXQLEM-FPNNDXFKSA-N

