
 MLS000033110

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4139   -0.2688   -1.3938 C   0  0  0  0  0
    2.6505    0.1813    0.0386 C   0  0  0  0  0
    3.2491    1.5145    0.0667 N   0  0  0  0  0
    4.6131    1.7031   -0.0159 C   0  0  0  0  0
    5.5019    0.7703   -0.0835 N   0  0  0  0  0
    6.8427    1.0313   -0.1666 C   0  0  0  0  0
    7.6266    0.1110   -0.3844 O   0  0  0  0  0
    7.3101    2.3319   -0.0143 N   0  0  0  0  0
    6.4979    3.4455   -0.0432 C   0  0  0  0  0
    6.8758    4.6077   -0.1047 O   0  0  0  0  0
    5.0335    3.1333   -0.0230 C   0  0  0  0  0
    4.1639    4.0965   -0.0034 N   0  0  0  0  0
    2.8302    3.7683    0.0221 C   0  0  0  0  0
    2.3563    2.5572    0.0556 N   0  0  0  0  0
    1.9696    4.9385    0.0093 C   0  0  0  0  0
    2.3253    6.2778   -0.0143 C   0  0  0  0  0
    1.1986    7.1504   -0.0190 C   0  0  0  0  0
    0.0121    6.4546    0.0001 C   0  0  0  0  0
    0.2604    4.7642    0.0237 S   0  0  0  0  0
    8.7438    2.5439   -0.0563 C   0  0  0  0  0
    1.9642   -1.2664   -1.4086 H   0  0  0  0  0
    3.3516   -0.3088   -1.9573 H   0  0  0  0  0
    1.7388    0.4175   -1.9158 H   0  0  0  0  0
    3.2932   -0.5403    0.5560 H   0  0  0  0  0
    1.6974    0.1890    0.5816 H   0  0  0  0  0
    3.3556    6.6166   -0.0270 H   0  0  0  0  0
    1.2579    8.2319   -0.0354 H   0  0  0  0  0
   -0.9919    6.8566    0.0014 H   0  0  0  0  0
    9.2688    1.7339    0.4594 H   0  0  0  0  0
    9.0153    3.4942    0.4134 H   0  0  0  0  0
    9.0607    2.5619   -1.1041 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  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3 14  1  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 18  2  0  0  0
 17 27  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 20 29  1  0  0  0
 20 30  1  0  0  0
 20 31  1  0  0  0
M  END

>  <Chemical Name>
MLS000033110

>  <PubChem CID>
653297

>  <Formula>
C12H11N5O2S

>  <Molecular Weight>
289.313000

>  <IUPAC Name>
1-ethyl-6-methyl-3-thiophen-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CS3)C

>  <Isomeric SMILES>
CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CS3)C

>  <InChI Std. ID>
InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3

>  <InChI Key>
DMDNERFCUCYCGM-UHFFFAOYSA-N

