
 CHEMBL114368

 71 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL114368

>  <PubChem CID>
44341585

>  <Formula>
C28H34N4O4S

>  <Molecular Weight>
522.664000

>  <IUPAC Name>
2-[4-[[8-(2-amino-3-sulfanylpropanoyl)-2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoic acid

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NC2(CCN(CC2)C(=O)C(CS)N)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC2(CCN(CC2)C(=O)C(CS)N)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H34N4O4S/c1-2-3-8-24-30-28(13-15-31(16-14-28)25(33)23(29)18-37)27(36)32(24)17-19-9-11-20(12-10-19)21-6-4-5-7-22(21)26(34)35/h4-7,9-12,23,37H,2-3,8,13-18,29H2,1H3,(H,34,35)

>  <InChI Key>
BMSHADILJXFXJX-UHFFFAOYSA-N

