
 SCHEMBL1244610

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.7940    0.1074   -0.0075 C   0  0  0  0  0
    2.2715   -0.0705   -0.0125 C   0  0  0  0  0
    3.1413    0.9179   -0.0284 N   0  0  0  0  0
    4.4176    0.4019   -0.0267 C   0  0  0  0  0
    4.5192   -0.9699   -0.0104 C   0  0  0  0  0
    2.9467   -1.6547    0.0028 S   0  0  0  0  0
    5.5176    1.3078   -0.0376 C   0  0  0  0  0
    6.4353    2.0810   -0.0395 C   0  0  0  0  0
    7.5134    3.0129   -0.0291 C   0  0  0  0  0
    7.3200    4.3635    0.1264 C   0  0  0  0  0
    8.3254    5.2649    0.1515 N   0  0  0  0  0
    9.5732    4.7980    0.0242 C   0  0  0  0  0
    9.8638    3.4990   -0.1443 N   0  0  0  0  0
    8.8263    2.6330   -0.1656 C   0  0  0  0  0
   10.6669    5.6347    0.0750 N   0  0  0  0  0
   10.6212    7.0191   -0.4006 C   0  0  0  0  0
    9.7271    7.9010    0.4837 C   0  0  0  0  0
   12.0623    7.5626   -0.2941 C   0  0  0  0  0
   10.1865    7.0906   -1.8713 C   0  0  0  0  0
    0.5370    1.1715   -0.0022 H   0  0  0  0  0
    0.3494   -0.3507    0.8817 H   0  0  0  0  0
    0.3453   -0.3435   -0.8982 H   0  0  0  0  0
    5.4064   -1.5859   -0.0047 H   0  0  0  0  0
    6.3260    4.7859    0.2442 H   0  0  0  0  0
    9.1060    1.5917   -0.2964 H   0  0  0  0  0
   11.4468    5.0839   -0.2685 H   0  0  0  0  0
    8.6626    7.6959    0.3385 H   0  0  0  0  0
    9.8720    8.9630    0.2531 H   0  0  0  0  0
    9.9523    7.7549    1.5464 H   0  0  0  0  0
   12.7561    6.9735   -0.9056 H   0  0  0  0  0
   12.4245    7.5205    0.7401 H   0  0  0  0  0
   12.1235    8.6040   -0.6298 H   0  0  0  0  0
   10.8229    6.4601   -2.5031 H   0  0  0  0  0
   10.2490    8.1170   -2.2506 H   0  0  0  0  0
    9.1534    6.7551   -2.0102 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 27  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 18 32  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>
SCHEMBL1244610

>  <PubChem CID>
16663006

>  <Formula>
C14H16N4S

>  <Molecular Weight>
272.370000

>  <IUPAC Name>
N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC(=CS1)C#CC2=CN=C(N=C2)NC(C)(C)C

>  <Isomeric SMILES>
CC1=NC(=CS1)C#CC2=CN=C(N=C2)NC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C14H16N4S/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4/h7-9H,1-4H3,(H,15,16,18)

>  <InChI Key>
AHPAEEOLNJMEOV-UHFFFAOYSA-N

