
 CHEMBL501315

 90 94  0  0  0  0  0  0  0  0999 V2000
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    5.2624   -6.0011   -6.8595 H   0  0  0  0  0
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   -1.3407   -2.1535   -3.7726 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL501315

>  <PubChem CID>
16752689

>  <Formula>
C36H48N4O2

>  <Molecular Weight>
568.806000

>  <IUPAC Name>
3-cyclohexyl-1-[[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1-[2-(3-methoxyphenyl)ethyl]urea

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(CC(N1)C)CC2=CC=C(C=C2)C3=CC=CC=C3CN(CCC4=CC(=CC=C4)OC)C(=O)NC5CCCCC5

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1)C)CC2=CC=C(C=C2)C3=CC=CC=C3CN(CCC4=CC(=CC=C4)OC)C(=O)NC5CCCCC5

>  <InChI Std. ID>
InChI=1S/C36H48N4O2/c1-27-23-39(24-28(2)37-27)25-30-16-18-31(19-17-30)35-15-8-7-11-32(35)26-40(36(41)38-33-12-5-4-6-13-33)21-20-29-10-9-14-34(22-29)42-3/h7-11,14-19,22,27-28,33,37H,4-6,12-13,20-21,23-26H2,1-3H3,(H,38,41)/t27-,28+

>  <InChI Key>
GNURRCJPQXKFTN-HNRBIFIRSA-N

