
 CHEMBL140381

 84 88  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL140381

>  <PubChem CID>
44360640

>  <Formula>
C36H43NO3S

>  <Molecular Weight>
569.804000

>  <IUPAC Name>
2-[1-[[(1R)-1-[3-[(E)-2-(7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCC2=C1N=C(C=C2)C=CC3=CC(=CC=C3)C(CCC4=CC=CC=C4C(C)(C)O)SCC5(CC5)CC(=O)O)C

>  <Isomeric SMILES>
CC1(CCC2=C1N=C(C=C2)/C=C/C3=CC(=CC=C3)[C@@H](CCC4=CC=CC=C4C(C)(C)O)SCC5(CC5)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C36H43NO3S/c1-34(2)19-18-27-13-16-29(37-33(27)34)15-12-25-8-7-10-28(22-25)31(41-24-36(20-21-36)23-32(38)39)17-14-26-9-5-6-11-30(26)35(3,4)40/h5-13,15-16,22,31,40H,14,17-21,23-24H2,1-4H3,(H,38,39)/b15-12+/t31-/m1/s1

>  <InChI Key>
CKLRKPMEGUXCIX-KHBSKBJESA-N

