
 CHEMBL176116

 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL176116

>  <PubChem CID>
11259744

>  <Formula>
C27H31N3O4

>  <Molecular Weight>
461.562000

>  <IUPAC Name>
[(3R,3aS)-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl] acetate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=CC1=CC=CC=C1)CN2CCN(CC2)CC3C4COC5=C(C4=NO3)C=CC(=C5)OC(=O)C

>  <Isomeric SMILES>
C/C(=C\C1=CC=CC=C1)/CN2CCN(CC2)C[C@H]3[C@@H]4COC5=C(C4=NO3)C=CC(=C5)OC(=O)C

>  <InChI Std. ID>
InChI=1S/C27H31N3O4/c1-19(14-21-6-4-3-5-7-21)16-29-10-12-30(13-11-29)17-26-24-18-32-25-15-22(33-20(2)31)8-9-23(25)27(24)28-34-26/h3-9,14-15,24,26H,10-13,16-18H2,1-2H3/b19-14+/t24-,26-/m0/s1

>  <InChI Key>
AYMCTBRVXPCORT-DPAPPHFXSA-N

