
 CHEMBL3144354

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

>  <Chemical Name>
CHEMBL3144354

>  <PubChem CID>
21797090

>  <Formula>
C28H29N3O4S

>  <Molecular Weight>
503.617000

>  <IUPAC Name>
4-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-5-thione

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)COCC2C(C(C(O2)N3C=NNC3=S)OCC4=CC=CC=C4)OCC5=CC=CC=C5

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NNC3=S)OCC4=CC=CC=C4)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H29N3O4S/c36-28-30-29-20-31(28)27-26(34-18-23-14-8-3-9-15-23)25(33-17-22-12-6-2-7-13-22)24(35-27)19-32-16-21-10-4-1-5-11-21/h1-15,20,24-27H,16-19H2,(H,30,36)/t24-,25-,26-,27-/m1/s1

>  <InChI Key>
AHIORVJMAGWPGK-FPCALVHFSA-N

