
 CHEMBL3263691

 74 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3263691

>  <PubChem CID>
71234266

>  <Formula>
C29H33N9O3

>  <Molecular Weight>
555.643000

>  <IUPAC Name>
2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2H-tetrazol-5-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=CC=C1N2CCN(CC2)C3=C(C=C(C=C3)C(=O)NCCCC4=NNN=N4)NC(=O)C5=COC(=N5)C6CC6

>  <Isomeric SMILES>
CC1=CC=CC=C1N2CCN(CC2)C3=C(C=C(C=C3)C(=O)NCCCC4=NNN=N4)NC(=O)C5=COC(=N5)C6CC6

>  <InChI Std. ID>
InChI=1S/C29H33N9O3/c1-19-5-2-3-6-24(19)37-13-15-38(16-14-37)25-11-10-21(27(39)30-12-4-7-26-33-35-36-34-26)17-22(25)31-28(40)23-18-41-29(32-23)20-8-9-20/h2-3,5-6,10-11,17-18,20H,4,7-9,12-16H2,1H3,(H,30,39)(H,31,40)(H,33,34,35,36)

>  <InChI Key>
LJVURTRRJBJBFC-UHFFFAOYSA-N

