
 CHEMBL3939787

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.3366    0.6597    3.6437 C   0  0  0  0  0
    2.1777    0.4816    2.0480 S   0  0  0  0  0
    2.7681    2.1469    1.8054 C   0  0  0  0  0
    2.4660    3.0841    2.7283 N   0  0  0  0  0
    2.9286    4.3424    2.5153 C   0  0  0  0  0
    3.6726    4.7220    1.4042 C   0  0  0  0  0
    3.9873    3.7352    0.4704 C   0  0  0  0  0
    3.5250    2.4321    0.6724 C   0  0  0  0  0
    4.0967    6.1412    1.2904 C   0  0  0  0  0
    4.2222    6.7791    2.3284 O   0  0  0  0  0
    4.2663    6.6145    0.0016 N   0  0  0  0  0
    4.6013    7.9313   -0.3843 C   0  0  0  0  0
    4.8868    8.9623    0.5079 C   0  0  0  0  0
    5.1572   10.2537    0.0387 C   0  0  0  0  0
    5.1495   10.5490   -1.3337 C   0  0  0  0  0
    4.9023    9.4994   -2.2238 C   0  0  0  0  0
    4.6290    8.2084   -1.7552 C   0  0  0  0  0
    5.4068   11.9839   -1.7796 C   0  0  0  0  0
    6.9097   12.2978   -1.8671 C   0  0  0  0  0
    7.5161   11.8486   -3.1942 C   0  0  0  0  0
    6.7226   12.3933   -4.3787 C   0  0  0  0  0
    5.3204   11.9870   -4.3188 N   0  0  0  0  0
    4.6805   12.4289   -3.0726 C   0  0  0  0  0
    0.9218   -0.3091    3.9356 H   0  0  0  0  0
    0.5133    1.3759    3.5716 H   0  0  0  0  0
    2.0381    0.9787    4.4196 H   0  0  0  0  0
    2.6650    5.0603    3.2889 H   0  0  0  0  0
    4.6064    3.9436   -0.3964 H   0  0  0  0  0
    3.7629    1.6523   -0.0448 H   0  0  0  0  0
    4.0394    5.9933   -0.7617 H   0  0  0  0  0
    4.8984    8.8035    1.5814 H   0  0  0  0  0
    5.3640   11.0363    0.7669 H   0  0  0  0  0
    4.9108    9.6665   -3.2982 H   0  0  0  0  0
    4.4284    7.4307   -2.4870 H   0  0  0  0  0
    4.9914   12.6182   -0.9823 H   0  0  0  0  0
    7.4639   11.8510   -1.0333 H   0  0  0  0  0
    7.0423   13.3848   -1.7816 H   0  0  0  0  0
    8.5526   12.1995   -3.2575 H   0  0  0  0  0
    7.5501   10.7534   -3.2384 H   0  0  0  0  0
    6.7958   13.4871   -4.4140 H   0  0  0  0  0
    7.1607   12.0137   -5.3082 H   0  0  0  0  0
    4.8180   12.3846   -5.1124 H   0  0  0  0  0
    4.6267   13.5256   -3.0855 H   0  0  0  0  0
    3.6444   12.0701   -3.0624 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 20 21  1  0  0  0
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 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3939787

>  <PubChem CID>
134149626

>  <Formula>
C18H21N3OS

>  <Molecular Weight>
327.446000

>  <IUPAC Name>
6-methylsulfanyl-N-[4-[(3R)-piperidin-3-yl]phenyl]pyridine-3-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CSC1=NC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3CCCNC3

>  <Isomeric SMILES>
CSC1=NC=C(C=C1)C(=O)NC2=CC=C(C=C2)[C@H]3CCCNC3

>  <InChI Std. ID>
InChI=1S/C18H21N3OS/c1-23-17-9-6-15(12-20-17)18(22)21-16-7-4-13(5-8-16)14-3-2-10-19-11-14/h4-9,12,14,19H,2-3,10-11H2,1H3,(H,21,22)/t14-/m0/s1

>  <InChI Key>
AKFINJOPCYZMGH-AWEZNQCLSA-N

