
 CHEMBL88011

 57 61  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL88011

>  <PubChem CID>
17885920

>  <Formula>
C24H23ClN2O6S

>  <Molecular Weight>
502.966000

>  <IUPAC Name>
2-[(3-carboxycyclohexyl)methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(CC(C1)C(=O)O)CN2C(=C(C(=N2)C3=CC=CS3)CC4=CC5=C(C=C4Cl)OCO5)C(=O)O

>  <Isomeric SMILES>
C1CC(CC(C1)C(=O)O)CN2C(=C(C(=N2)C3=CC=CS3)CC4=CC5=C(C=C4Cl)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H23ClN2O6S/c25-17-10-19-18(32-12-33-19)9-15(17)8-16-21(20-5-2-6-34-20)26-27(22(16)24(30)31)11-13-3-1-4-14(7-13)23(28)29/h2,5-6,9-10,13-14H,1,3-4,7-8,11-12H2,(H,28,29)(H,30,31)

>  <InChI Key>
BJMVDHLIEILKHD-UHFFFAOYSA-N

