
 CHEMBL3645567

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.9052    0.3038    0.0781 C   0  0  0  0  0
    2.3805    0.1104    0.0972 C   0  0  0  0  0
    3.2610    1.0889    0.0633 N   0  0  0  0  0
    4.5316    0.5599    0.0902 C   0  0  0  0  0
    4.6183   -0.8120    0.1464 C   0  0  0  0  0
    3.0384   -1.4797    0.1649 S   0  0  0  0  0
    5.6407    1.4530    0.0544 C   0  0  0  0  0
    6.5692    2.2138    0.0174 C   0  0  0  0  0
    7.6637    3.1238   -0.0353 C   0  0  0  0  0
    7.5082    4.4795    0.1009 C   0  0  0  0  0
    8.5324    5.3604    0.0463 N   0  0  0  0  0
    9.7737    4.8800   -0.1536 C   0  0  0  0  0
   10.0100    3.5624   -0.2953 N   0  0  0  0  0
    8.9580    2.7162   -0.2336 C   0  0  0  0  0
   10.8445    5.7802   -0.2599 N   0  0  0  0  0
   12.1527    5.1597    0.0107 C   0  0  0  0  0
   13.3203    6.0609   -0.4032 C   0  0  0  0  0
   13.3119    7.6566    0.4716 S   0  0  0  0  0
   11.6148    8.1376    0.0232 C   0  0  0  0  0
   10.5830    7.0703    0.4016 C   0  0  0  0  0
    0.6597    1.3706    0.0641 H   0  0  0  0  0
    0.4422   -0.1365    0.9669 H   0  0  0  0  0
    0.4651   -0.1551   -0.8129 H   0  0  0  0  0
    5.4987   -1.4371    0.1748 H   0  0  0  0  0
    6.5307    4.9264    0.2595 H   0  0  0  0  0
    9.2112    1.6676   -0.3585 H   0  0  0  0  0
   12.2744    4.2339   -0.5662 H   0  0  0  0  0
   12.2357    4.8977    1.0742 H   0  0  0  0  0
   14.2692    5.5591   -0.1882 H   0  0  0  0  0
   13.2882    6.2589   -1.4802 H   0  0  0  0  0
   11.3803    9.0766    0.5347 H   0  0  0  0  0
   11.5863    8.3327   -1.0545 H   0  0  0  0  0
   10.5578    6.9387    1.4919 H   0  0  0  0  0
    9.6103    7.4776    0.0976 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  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 24  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 25  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 26  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3645567

>  <PubChem CID>
16663067

>  <Formula>
C14H14N4S2

>  <Molecular Weight>
302.414000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC(=CS1)C#CC2=CN=C(N=C2)N3CCSCC3

>  <Isomeric SMILES>
CC1=NC(=CS1)C#CC2=CN=C(N=C2)N3CCSCC3

>  <InChI Std. ID>
InChI=1S/C14H14N4S2/c1-11-17-13(10-20-11)3-2-12-8-15-14(16-9-12)18-4-6-19-7-5-18/h8-10H,4-7H2,1H3

>  <InChI Key>
ASBAFZRJJSGDFS-UHFFFAOYSA-N

