
 MLS000109037

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.1813    2.4232   -0.7137 C   0  0  0  0  0
    3.6396    2.8450   -0.6141 C   0  0  0  0  0
    4.5434    1.6522   -0.2898 C   0  0  0  0  0
    6.0038    2.0332   -0.0332 C   0  0  0  0  0
    6.8209    2.6794   -1.5336 S   0  0  0  0  0
    8.4691    3.0093   -0.9194 C   0  0  0  0  0
    8.7217    2.6533    0.3644 N   0  0  0  0  0
    9.9621    2.8612    0.8901 C   0  0  0  0  0
   10.9974    3.4227    0.1411 C   0  0  0  0  0
   10.7240    3.7934   -1.1799 C   0  0  0  0  0
    9.4476    3.5887   -1.7213 C   0  0  0  0  0
    9.2029    3.9860   -3.0738 C   0  0  0  0  0
    9.0652    4.3272   -4.1741 N   0  0  0  0  0
   12.3551    3.6447    0.7096 C   0  0  0  0  0
   12.4943    3.9013    1.9009 O   0  0  0  0  0
   13.5408    3.5761   -0.2193 C   0  0  0  0  0
   10.1249    2.4279    2.3186 C   0  0  0  0  0
    1.5548    3.2836   -0.9690 H   0  0  0  0  0
    1.8255    2.0154    0.2379 H   0  0  0  0  0
    2.0446    1.6611   -1.4876 H   0  0  0  0  0
    3.7386    3.6109    0.1637 H   0  0  0  0  0
    3.9349    3.3044   -1.5634 H   0  0  0  0  0
    4.4832    0.9077   -1.0937 H   0  0  0  0  0
    4.1631    1.1602    0.6147 H   0  0  0  0  0
    6.5422    1.1395    0.3005 H   0  0  0  0  0
    6.0552    2.7836    0.7631 H   0  0  0  0  0
   11.4901    4.2596   -1.7968 H   0  0  0  0  0
   13.4074    2.7845   -0.9618 H   0  0  0  0  0
   14.4360    3.3334    0.3613 H   0  0  0  0  0
   13.6842    4.5412   -0.7114 H   0  0  0  0  0
   10.9690    1.7392    2.4217 H   0  0  0  0  0
    9.2289    1.9007    2.6648 H   0  0  0  0  0
   10.2665    3.2956    2.9695 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
MLS000109037

>  <PubChem CID>
2059122

>  <Formula>
C13H16N2OS

>  <Molecular Weight>
248.344000

>  <IUPAC Name>
5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCSC1=NC(=C(C=C1C#N)C(=O)C)C

>  <Isomeric SMILES>
CCCCSC1=NC(=C(C=C1C#N)C(=O)C)C

>  <InChI Std. ID>
InChI=1S/C13H16N2OS/c1-4-5-6-17-13-11(8-14)7-12(10(3)16)9(2)15-13/h7H,4-6H2,1-3H3

>  <InChI Key>
ADCUUGPRNLBFEF-UHFFFAOYSA-N

