
 CHEMBL3908156

 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3908156

>  <PubChem CID>
134132519

>  <Formula>
C30H40N4O4S

>  <Molecular Weight>
552.734000

>  <IUPAC Name>
(2Z,7S,13S)-13-[(2S)-butan-2-yl]-7-(thiophen-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>
4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)C1C(=O)NC2(CCCC2)C(=O)NC(C(=O)NCC=CC3=CC=CC=C3OCCN1)CC4=CSC=C4

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

>  <InChI Std. ID>
InChI=1S/C30H40N4O4S/c1-3-21(2)26-28(36)34-30(13-6-7-14-30)29(37)33-24(19-22-12-18-39-20-22)27(35)32-15-8-10-23-9-4-5-11-25(23)38-17-16-31-26/h4-5,8-12,18,20-21,24,26,31H,3,6-7,13-17,19H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b10-8-/t21-,24-,26-/m0/s1

>  <InChI Key>
AAOVZOGFZYRKIP-MVFPVBCMSA-N

