
 CHEMBL127656

 90 94  0  0  0  0  0  0  0  0999 V2000
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   16.2630    6.7309    0.8717 H   0  0  0  0  0
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   14.0877    9.0644    2.1855 H   0  0  0  0  0
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   24.6862   13.2112    8.0061 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL127656

>  <PubChem CID>
10416656

>  <Formula>
C36H44N8OS

>  <Molecular Weight>
636.863000

>  <IUPAC Name>
1-cyano-3-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[1-(4-octyl-1,3-thiazol-2-yl)-2,3-dihydroindol-4-yl]guanidine

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCCC1=CSC(=N1)N2CCC3=C(C=CC=C32)N=C(NC#N)NC4=CC=C(C=C4)CCNCC(C5=CN=CC=C5)O

>  <Isomeric SMILES>
CCCCCCCCC1=CSC(=N1)N2CCC3=C(C=CC=C32)N=C(NC#N)NC4=CC=C(C=C4)CCNC[C@@H](C5=CN=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C36H44N8OS/c1-2-3-4-5-6-7-11-30-25-46-36(42-30)44-22-19-31-32(12-8-13-33(31)44)43-35(40-26-37)41-29-16-14-27(15-17-29)18-21-39-24-34(45)28-10-9-20-38-23-28/h8-10,12-17,20,23,25,34,39,45H,2-7,11,18-19,21-22,24H2,1H3,(H2,40,41,43)/t34-/m0/s1

>  <InChI Key>
BJCLVBBSAUATBV-UMSFTDKQSA-N

