
 CHEMBL177156

 96101  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL177156

>  <PubChem CID>
516187

>  <Formula>
C39H47FN4O4S

>  <Molecular Weight>
686.887000

>  <IUPAC Name>
(2R)-2-[(3S,4S)-3-[[4-[5-[[4-(benzenesulfonyl)phenyl]methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN1C(=CC(=N1)CC2=CC=C(C=C2)S(=O)(=O)C3=CC=CC=C3)C4CCN(CC4)CC5CN(CC5C6=CC(=CC=C6)F)C(C(C)C)C(=O)O

>  <Isomeric SMILES>
CCN1C(=CC(=N1)CC2=CC=C(C=C2)S(=O)(=O)C3=CC=CC=C3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@H](C(C)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C39H47FN4O4S/c1-4-44-37(23-33(41-44)21-28-13-15-35(16-14-28)49(47,48)34-11-6-5-7-12-34)29-17-19-42(20-18-29)24-31-25-43(38(27(2)3)39(45)46)26-36(31)30-9-8-10-32(40)22-30/h5-16,22-23,27,29,31,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t31-,36+,38+/m0/s1

>  <InChI Key>
ARFHIUFTOLCGFS-XXSKFNENSA-N

