
 CHEMBL3925748

 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3925748

>  <PubChem CID>
134141672

>  <Formula>
C31H41N5O4

>  <Molecular Weight>
547.700000

>  <IUPAC Name>
(2Z,7S,13S)-13-(2-methylpropyl)-7-(pyridin-3-ylmethyl)spiro[17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),2,18,20-tetraene-10,1'-cyclopentane]-6,9,12-trione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC1C(=O)NC2(CCCC2)C(=O)NC(C(=O)NCC=CC3=CC=CC=C3OCCN1)CC4=CN=CC=C4

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)NC2(CCCC2)C(=O)N[C@H](C(=O)NC/C=C\C3=CC=CC=C3OCCN1)CC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H41N5O4/c1-22(2)19-25-29(38)36-31(13-5-6-14-31)30(39)35-26(20-23-9-7-15-32-21-23)28(37)34-16-8-11-24-10-3-4-12-27(24)40-18-17-33-25/h3-4,7-12,15,21-22,25-26,33H,5-6,13-14,16-20H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b11-8-/t25-,26-/m0/s1

>  <InChI Key>
AMSWIOQYWAFJQW-AXKKTZCFSA-N

