
 BAS 00662566

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.0840   -0.0091    1.1740 C   0  0  0  0  0
    2.5477    0.2972   -0.2450 C   0  0  0  0  0
    1.4017    0.1316   -1.2358 C   0  0  0  0  0
    2.9817    1.6674   -0.3294 O   0  0  0  0  0
    4.2753    1.9119    0.0293 C   0  0  0  0  0
    5.0496    1.0823    0.4895 O   0  0  0  0  0
    4.5987    3.3876   -0.1813 C   0  0  0  0  0
    6.0401    3.6236   -0.2433 N   0  0  0  0  0
    6.7887    3.0841   -1.2762 C   0  0  0  0  0
    6.2676    2.7640   -2.4285 N   0  0  0  0  0
    7.0852    2.2208   -3.3737 N   0  0  0  0  0
    8.4199    1.9801   -3.2261 C   0  0  0  0  0
    9.3183    1.3022   -4.4516 S   0  0  0  0  0
    8.9889    2.3153   -2.0422 N   0  0  0  0  0
    8.2833    2.8531   -1.0066 C   0  0  0  0  0
    8.7570    3.1371    0.0850 O   0  0  0  0  0
    2.9091    0.0970    1.8857 H   0  0  0  0  0
    1.6930   -1.0283    1.2510 H   0  0  0  0  0
    1.3043    0.6920    1.4913 H   0  0  0  0  0
    3.3594   -0.3800   -0.5375 H   0  0  0  0  0
    0.5729    0.8069   -0.9957 H   0  0  0  0  0
    1.0266   -0.8963   -1.2428 H   0  0  0  0  0
    1.7333    0.3893   -2.2476 H   0  0  0  0  0
    4.1796    3.9498    0.6590 H   0  0  0  0  0
    4.1266    3.7392   -1.1049 H   0  0  0  0  0
    6.5116    3.5345    0.6580 H   0  0  0  0  0
    6.6425    1.9753   -4.2561 H   0  0  0  0  0
    9.9715    2.1412   -1.8985 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
M  END

>  <Chemical Name>
BAS 00662566

>  <PubChem CID>
682221

>  <Formula>
C8H12N4O3S

>  <Molecular Weight>
244.269000

>  <IUPAC Name>
propan-2-yl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC(=O)CNC1=NNC(=S)NC1=O

>  <Isomeric SMILES>
CC(C)OC(=O)CNC1=NNC(=S)NC1=O

>  <InChI Std. ID>
InChI=1S/C8H12N4O3S/c1-4(2)15-5(13)3-9-6-7(14)10-8(16)12-11-6/h4H,3H2,1-2H3,(H,9,11)(H2,10,12,14,16)

>  <InChI Key>
AALJFFRFEBGHPM-UHFFFAOYSA-N

