
 CHEMBL86264

 74 78  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL86264

>  <PubChem CID>
15290701

>  <Formula>
C33H35NO3S2

>  <Molecular Weight>
557.767000

>  <IUPAC Name>
2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-thieno[3,2-b]pyridin-5-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=C3)SC=C4)SCC5(CC5)CC(=O)O)O

>  <Isomeric SMILES>
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=C3)SC=C4)SCC5(CC5)CC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C33H35NO3S2/c1-32(2,37)27-9-4-3-7-24(27)11-14-29(39-22-33(17-18-33)21-31(35)36)25-8-5-6-23(20-25)10-12-26-13-15-30-28(34-26)16-19-38-30/h3-10,12-13,15-16,19-20,29,37H,11,14,17-18,21-22H2,1-2H3,(H,35,36)/b12-10+/t29-/m1/s1

>  <InChI Key>
ALCIWBPDUXMXBZ-KSGUIJNZSA-N

