
 CHEMBL3679657

 70 73  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  14   1  15  -1
M  END

>  <Chemical Name>
CHEMBL3679657

>  <PubChem CID>
59474993

>  <Formula>
C29H33N3O5

>  <Molecular Weight>
503.599000

>  <IUPAC Name>
3-[[(1R,2S)-2-[(4S)-4-hydroxy-4-(4-isocyanophenyl)-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(CN(CCC1(C2=CC=C(C=C2)[N+]#[C-])O)C(=O)C3CCCCC3NC(=O)C4=CC(=CC=C4)C(=O)O)C

>  <Isomeric SMILES>
CC1(CN(CC[C@@]1(C2=CC=C(C=C2)[N+]#[C-])O)C(=O)[C@H]3CCCC[C@H]3NC(=O)C4=CC(=CC=C4)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C29H33N3O5/c1-28(2)18-32(16-15-29(28,37)21-11-13-22(30-3)14-12-21)26(34)23-9-4-5-10-24(23)31-25(33)19-7-6-8-20(17-19)27(35)36/h6-8,11-14,17,23-24,37H,4-5,9-10,15-16,18H2,1-2H3,(H,31,33)(H,35,36)/t23-,24+,29-/m0/s1

>  <InChI Key>
CGWCNYVJFKNNNM-IRYADYCUSA-N

