
 CHEMBL87846

 77 81  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  40   1  42  -1
M  END

>  <Chemical Name>
CHEMBL87846

>  <PubChem CID>
44321158

>  <Formula>
C32H35N5O5

>  <Molecular Weight>
569.662000

>  <IUPAC Name>
(2S)-N-[[1-(4-hydroxyphenyl)cyclohexyl]methyl]-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=C(C=C4)O)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=C(C=C4)O)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C32H35N5O5/c1-31(19-22-20-33-28-8-4-3-7-27(22)28,36-30(40)35-24-11-13-25(14-12-24)37(41)42)29(39)34-21-32(17-5-2-6-18-32)23-9-15-26(38)16-10-23/h3-4,7-16,20,33,38H,2,5-6,17-19,21H2,1H3,(H,34,39)(H2,35,36,40)/t31-/m0/s1

>  <InChI Key>
DMQGYVMAKLBBJM-HKBQPEDESA-N

