
 CHEMBL328195

 64 68  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL328195

>  <PubChem CID>
44330369

>  <Formula>
C25H31N3O4S

>  <Molecular Weight>
469.600000

>  <IUPAC Name>
(3R,3aS)-7,8-dimethoxy-3-[[4-[(E)-3-thiophen-3-ylbut-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=CCN1CCN(CC1)CC2C3COC4=CC(=C(C=C4C3=NO2)OC)OC)C5=CSC=C5

>  <Isomeric SMILES>
C/C(=C\CN1CCN(CC1)C[C@H]2[C@@H]3COC4=CC(=C(C=C4C3=NO2)OC)OC)/C5=CSC=C5

>  <InChI Std. ID>
InChI=1S/C25H31N3O4S/c1-17(18-5-11-33-16-18)4-6-27-7-9-28(10-8-27)14-24-20-15-31-21-13-23(30-3)22(29-2)12-19(21)25(20)26-32-24/h4-5,11-13,16,20,24H,6-10,14-15H2,1-3H3/b17-4+/t20-,24-/m0/s1

>  <InChI Key>
BSOFNSGMVOMVLM-MWXPQOEXSA-N

