
 MLS000085820

 36 37  0  0  0  0  0  0  0  0999 V2000
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   -0.0638   -1.9325   -0.2689 C   0  0  0  0  0
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   -1.2747   -1.9201    2.0096 C   0  0  0  0  0
   -0.6663   -2.8058    2.9322 C   0  0  0  0  0
   -0.5667   -2.4317    4.2819 C   0  0  0  0  0
   -1.0580   -1.2812    4.7619 N   0  0  0  0  0
   -1.6257   -0.4091    3.9076 C   0  0  0  0  0
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   -2.9360    1.0670    1.0167 N   0  0  0  0  0
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    0.4247   -5.0968    2.4180 N   0  0  0  0  0
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    0.0322   -2.7311    6.1355 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000085820

>  <PubChem CID>
3237836

>  <Formula>
C15H15N5S

>  <Molecular Weight>
297.380000

>  <IUPAC Name>
2-amino-6-(cyanomethylsulfanyl)-4-cyclohexylpyridine-3,5-dicarbonitrile

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)C2=C(C(=NC(=C2C#N)SCC#N)N)C#N

>  <Isomeric SMILES>
C1CCC(CC1)C2=C(C(=NC(=C2C#N)SCC#N)N)C#N

>  <InChI Std. ID>
InChI=1S/C15H15N5S/c16-6-7-21-15-12(9-18)13(10-4-2-1-3-5-10)11(8-17)14(19)20-15/h10H,1-5,7H2,(H2,19,20)

>  <InChI Key>
FZLVVKJYXRJMRX-UHFFFAOYSA-N

