
 CHEMBL3794185

 51 54  0  0  0  0  0  0  0  0999 V2000
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    6.1513   -3.2229    3.4382 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3794185

>  <PubChem CID>
126495427

>  <Formula>
C21H23ClO5S

>  <Molecular Weight>
422.920000

>  <IUPAC Name>
4-[(2R,4aR,5S,6R,7aS)-5-[(4-chloro-3-methylphenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]thiophene-2-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCC2C3CCC(OC3CC2O)C4=CSC(=C4)C(=O)O)Cl

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC[C@@H]2[C@H]3CC[C@@H](O[C@H]3C[C@H]2O)C4=CSC(=C4)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C21H23ClO5S/c1-11-6-13(2-4-16(11)22)26-9-15-14-3-5-18(27-19(14)8-17(15)23)12-7-20(21(24)25)28-10-12/h2,4,6-7,10,14-15,17-19,23H,3,5,8-9H2,1H3,(H,24,25)/t14-,15-,17-,18-,19+/m1/s1

>  <InChI Key>
BOUVPWYXHRMMHT-YRGVVPAESA-N

