
 SCHEMBL8234690

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.1050    0.4124    1.5562 C   0  0  0  0  0
    2.5969    0.3598    1.2505 C   0  0  0  0  0
    3.2475    1.7509    1.1305 C   0  0  0  0  0
    3.1505    2.5434    2.4349 C   0  0  0  0  0
    5.0145    1.4873    0.6773 S   0  0  0  0  0
    5.5303    3.1437    0.2660 C   0  0  0  0  0
    4.5976    4.0286   -0.1508 N   0  0  0  0  0
    5.0200    5.2856   -0.4308 C   0  0  0  0  0
    6.3372    5.7072   -0.3173 C   0  0  0  0  0
    7.2836    4.7744    0.0918 C   0  0  0  0  0
    6.8773    3.4721    0.3839 C   0  0  0  0  0
    6.7072    7.0582   -0.5898 C   0  0  0  0  0
    7.0184    8.1993   -0.7968 C   0  0  0  0  0
    7.3853    9.5562   -1.0270 C   0  0  0  0  0
    6.7037   10.6519   -0.5487 C   0  0  0  0  0
    7.4963   12.0824   -1.0641 S   0  0  0  0  0
    8.6742   11.1215   -1.8736 C   0  0  0  0  0
    8.5076    9.8188   -1.7797 N   0  0  0  0  0
    9.7847   11.7774   -2.6156 C   0  0  0  0  0
    0.6778   -0.5946    1.5093 H   0  0  0  0  0
    0.5756    1.0399    0.8327 H   0  0  0  0  0
    0.9150    0.8013    2.5609 H   0  0  0  0  0
    2.7239   -0.1877    0.3074 H   0  0  0  0  0
    3.0901   -0.2312    2.0332 H   0  0  0  0  0
    2.7498    2.2983    0.3224 H   0  0  0  0  0
    3.5872    1.9928    3.2755 H   0  0  0  0  0
    2.1056    2.7556    2.6836 H   0  0  0  0  0
    3.6520    3.5139    2.3678 H   0  0  0  0  0
    4.2371    5.9660   -0.7542 H   0  0  0  0  0
    8.3306    5.0497    0.1932 H   0  0  0  0  0
    7.6043    2.7351    0.7108 H   0  0  0  0  0
    5.8103   10.6843    0.0576 H   0  0  0  0  0
   10.4543   11.0252   -3.0449 H   0  0  0  0  0
   10.3762   12.4141   -1.9502 H   0  0  0  0  0
    9.3955   12.3895   -3.4353 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 12 13  3  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL8234690

>  <PubChem CID>
16662266

>  <Formula>
C15H16N2S2

>  <Molecular Weight>
288.427000

>  <IUPAC Name>
4-[2-(6-butan-2-ylsulfanylpyridin-3-yl)ethynyl]-2-methyl-1,3-thiazole

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)SC1=NC=C(C=C1)C#CC2=CSC(=N2)C

>  <Isomeric SMILES>
CCC(C)SC1=NC=C(C=C1)C#CC2=CSC(=N2)C

>  <InChI Std. ID>
InChI=1S/C15H16N2S2/c1-4-11(2)19-15-8-6-13(9-16-15)5-7-14-10-18-12(3)17-14/h6,8-11H,4H2,1-3H3

>  <InChI Key>
AXHDRTIVYTVBIZ-UHFFFAOYSA-N

