
 CHEMBL81746

 58 60  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL81746

>  <PubChem CID>
44461054

>  <Formula>
C22H31NO3S

>  <Molecular Weight>
389.554000

>  <IUPAC Name>
(E)-7-[(1S,3S,4R,5R)-6,6-dimethyl-4-[methyl(thiophene-3-carbonyl)amino]-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(C2CC(C(C1C2)N(C)C(=O)C3=CSC=C3)CC=CCCCC(=O)O)C

>  <Isomeric SMILES>
CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)N(C)C(=O)C3=CSC=C3)C/C=C/CCCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C22H31NO3S/c1-22(2)17-12-15(8-6-4-5-7-9-19(24)25)20(18(22)13-17)23(3)21(26)16-10-11-27-14-16/h4,6,10-11,14-15,17-18,20H,5,7-9,12-13H2,1-3H3,(H,24,25)/b6-4+/t15-,17-,18-,20+/m0/s1

>  <InChI Key>
APXAGSBZYQBFHZ-VGWCBABISA-N

