
 SCHEMBL11318840

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M  END

>  <Chemical Name>
SCHEMBL11318840

>  <PubChem CID>
70562777

>  <Formula>
C27H28N4O4S

>  <Molecular Weight>
504.605000

>  <IUPAC Name>
4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indazol-6-ylmethyl)amino]butanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=NN5

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=NN5

>  <InChI Std. ID>
InChI=1S/C27H28N4O4S/c1-27(10-12-31(27)24(32)14-20-17-36-23-6-3-2-5-21(20)23)26(35)30(11-4-7-25(33)34)16-18-8-9-19-15-28-29-22(19)13-18/h2-3,5-6,8-9,13,15,17H,4,7,10-12,14,16H2,1H3,(H,28,29)(H,33,34)

>  <InChI Key>
KGPCQGPVKJIRHX-UHFFFAOYSA-N

