
 CHEMBL418989

 68 71  0  0  0  0  0  0  0  0999 V2000
   -6.2702    0.0263    4.2800 C   0  0  0  0  0
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  1  2  1  0  0  0
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 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL418989

>  <PubChem CID>
10098082

>  <Formula>
C28H31N5O3S

>  <Molecular Weight>
517.648000

>  <IUPAC Name>
N-benzhydryl-N-[2-[4-[cyano-(2-methylpyridin-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CN(C(C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CN(C(C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C28H31N5O3S/c1-22-25(14-9-15-30-22)26(20-29)31-16-18-32(19-17-31)27(34)21-33(37(2,35)36)28(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,26,28H,16-19,21H2,1-2H3

>  <InChI Key>
AHBUCMUWRMBHAS-UHFFFAOYSA-N

