
 CHEMBL2164220

 66 68  0  0  0  0  0  0  0  0999 V2000
   -0.7091   -6.8520    5.2903 C   0  0  0  0  0
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  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
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 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2164220

>  <PubChem CID>
15940801

>  <Formula>
C25H32ClN5O2S

>  <Molecular Weight>
502.074000

>  <IUPAC Name>
6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC(=C1C(=O)NCCC(C)N2CCC(CC2)N(CC3=CSC=C3)C(=O)CC#N)C)Cl

>  <Isomeric SMILES>
CC1=CC(=NC(=C1C(=O)NCC[C@@H](C)N2CCC(CC2)N(CC3=CSC=C3)C(=O)CC#N)C)Cl

>  <InChI Std. ID>
InChI=1S/C25H32ClN5O2S/c1-17-14-22(26)29-19(3)24(17)25(33)28-10-5-18(2)30-11-6-21(7-12-30)31(23(32)4-9-27)15-20-8-13-34-16-20/h8,13-14,16,18,21H,4-7,10-12,15H2,1-3H3,(H,28,33)/t18-/m1/s1

>  <InChI Key>
ALMMUBAXVULMLF-GOSISDBHSA-N

