
 MLS000103088

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.7597   -0.8397   -0.7903 C   0  0  0  0  0
    3.2270   -0.5537   -0.5124 C   0  0  0  0  0
    3.5118    0.9486   -0.5096 C   0  0  0  0  0
    4.9892    1.2264   -0.2403 C   0  0  0  0  0
    5.2755    3.0220   -0.2247 S   0  0  0  0  0
    6.9889    3.0616   -0.0079 C   0  0  0  0  0
    7.6236    3.1962    1.1711 C   0  0  0  0  0
    9.1335    3.3845    1.1954 C   0  0  0  0  0
    9.8248    2.8182   -0.0509 C   0  0  0  0  0
    9.0418    3.0523   -1.3174 C   0  0  0  0  0
    9.5718    3.1070   -2.4229 O   0  0  0  0  0
    7.6808    3.0661   -1.1853 N   0  0  0  0  0
    9.5585    4.8400    1.4433 C   0  0  0  0  0
    8.9000    5.8968    0.7796 C   0  0  0  0  0
    9.2615    7.2275    0.9931 C   0  0  0  0  0
   10.2980    7.5330    1.8636 C   0  0  0  0  0
   10.9799    6.5070    2.5132 C   0  0  0  0  0
   10.6322    5.1594    2.3083 C   0  0  0  0  0
   11.4221    4.1063    3.0393 C   0  0  0  0  0
    6.9448    3.2445    2.4014 C   0  0  0  0  0
    6.3891    3.2839    3.4087 N   0  0  0  0  0
    1.5746   -1.9182   -0.7773 H   0  0  0  0  0
    1.4648   -0.4560   -1.7722 H   0  0  0  0  0
    1.1191   -0.3755   -0.0336 H   0  0  0  0  0
    3.8408   -1.0486   -1.2739 H   0  0  0  0  0
    3.5007   -0.9855    0.4573 H   0  0  0  0  0
    2.8909    1.4302    0.2566 H   0  0  0  0  0
    3.2206    1.3714   -1.4799 H   0  0  0  0  0
    5.6069    0.7683   -1.0203 H   0  0  0  0  0
    5.2870    0.8061    0.7260 H   0  0  0  0  0
    9.4937    2.7798    2.0381 H   0  0  0  0  0
   10.8313    3.2339   -0.1760 H   0  0  0  0  0
    9.9274    1.7299    0.0501 H   0  0  0  0  0
    7.1508    3.1215   -2.0482 H   0  0  0  0  0
    8.0853    5.7095    0.0841 H   0  0  0  0  0
    8.7299    8.0244    0.4791 H   0  0  0  0  0
   10.5794    8.5687    2.0348 H   0  0  0  0  0
   11.7945    6.7689    3.1862 H   0  0  0  0  0
   11.8220    3.3705    2.3346 H   0  0  0  0  0
   10.7919    3.6056    3.7808 H   0  0  0  0  0
   12.2772    4.5395    3.5696 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  3  0  0  0
M  END

>  <Chemical Name>
MLS000103088

>  <PubChem CID>
3772589

>  <Formula>
C17H20N2OS

>  <Molecular Weight>
300.420000

>  <IUPAC Name>
6-butylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCSC1=C(C(CC(=O)N1)C2=CC=CC=C2C)C#N

>  <Isomeric SMILES>
CCCCSC1=C(C(CC(=O)N1)C2=CC=CC=C2C)C#N

>  <InChI Std. ID>
InChI=1S/C17H20N2OS/c1-3-4-9-21-17-15(11-18)14(10-16(20)19-17)13-8-6-5-7-12(13)2/h5-8,14H,3-4,9-10H2,1-2H3,(H,19,20)

>  <InChI Key>
AAFJMTJWSYZCLD-UHFFFAOYSA-N

