
 CHEMBL396111

101106  0  0  0  0  0  0  0  0999 V2000
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    6.7961    8.8449   -5.1346 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL396111

>  <PubChem CID>
44434763

>  <Formula>
C41H52ClN3O4

>  <Molecular Weight>
686.334000

>  <IUPAC Name>
N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-[2-[(4-hydroxyphenyl)methyl]-1H-indol-3-yl]butanamide

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C(=C1)CN(C2CCC(CC2)CC3CCC(CC3)N)C(=O)CCCC4=C(NC5=CC=CC=C54)CC6=CC=C(C=C6)O)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C(C(=C1)CN(C2CCC(CC2)CC3CCC(CC3)N)C(=O)CCCC4=C(NC5=CC=CC=C54)CC6=CC=C(C=C6)O)Cl)OC

>  <InChI Std. ID>
InChI=1S/C41H52ClN3O4/c1-48-39-24-30(36(42)25-40(39)49-2)26-45(32-18-12-28(13-19-32)22-27-10-16-31(43)17-11-27)41(47)9-5-7-35-34-6-3-4-8-37(34)44-38(35)23-29-14-20-33(46)21-15-29/h3-4,6,8,14-15,20-21,24-25,27-28,31-32,44,46H,5,7,9-13,16-19,22-23,26,43H2,1-2H3

>  <InChI Key>
BIPSMDWSUSSJDS-UHFFFAOYSA-N

