
 CHEMBL3263692

 78 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3263692

>  <PubChem CID>
71224679

>  <Formula>
C31H37N5O5

>  <Molecular Weight>
559.667000

>  <IUPAC Name>
2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=CC=C1N2CCN(CC2)C3=C(C=C(C=C3)C(=O)NC4CCCC(C4O)O)NC(=O)C5=COC(=N5)C6CC6

>  <Isomeric SMILES>
CC1=CC=CC=C1N2CCN(CC2)C3=C(C=C(C=C3)C(=O)N[C@@H]4CCC[C@H]([C@H]4O)O)NC(=O)C5=COC(=N5)C6CC6

>  <InChI Std. ID>
InChI=1S/C31H37N5O5/c1-19-5-2-3-7-25(19)35-13-15-36(16-14-35)26-12-11-21(29(39)32-22-6-4-8-27(37)28(22)38)17-23(26)33-30(40)24-18-41-31(34-24)20-9-10-20/h2-3,5,7,11-12,17-18,20,22,27-28,37-38H,4,6,8-10,13-16H2,1H3,(H,32,39)(H,33,40)/t22-,27-,28+/m1/s1

>  <InChI Key>
SJZBSXDFXPRCNE-OFEZKSIWSA-N

