
 triazine-4-carboxamide, 13

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.7041   -1.6266    0.7444 C   0  0  0  0  0
    3.6685   -0.5792    0.4564 C   0  0  0  0  0
    2.3017   -0.8849    0.3716 C   0  0  0  0  0
    1.3520    0.0622    0.1133 N   0  0  0  0  0
    1.7718    1.3323   -0.0707 C   0  0  0  0  0
    3.0967    1.7210   -0.0102 C   0  0  0  0  0
    4.0550    0.7508    0.2578 C   0  0  0  0  0
    1.8162   -2.3088    0.5630 C   0  0  0  0  0
    0.3850   -2.4360    0.4134 N   0  0  0  0  0
   -0.2408   -3.6653    0.4369 C   0  0  0  0  0
    0.3821   -4.7124    0.5922 O   0  0  0  0  0
   -1.7377   -3.6392    0.2492 C   0  0  0  0  0
   -2.3556   -4.8214    0.2036 N   0  0  0  0  0
   -3.6599   -4.7513    0.0368 C   0  0  0  0  0
   -4.3445   -3.6325   -0.1102 N   0  0  0  0  0
   -3.6239   -2.5127   -0.0456 C   0  0  0  0  0
   -2.3082   -2.4378    0.1280 N   0  0  0  0  0
   -4.3302   -1.2465   -0.1860 C   0  0  0  0  0
   -3.9290    0.0772   -0.1871 C   0  0  0  0  0
   -5.0974    0.8594   -0.3631 C   0  0  0  0  0
   -6.1403   -0.0310   -0.4582 C   0  0  0  0  0
   -5.6882   -1.3057   -0.3549 O   0  0  0  0  0
   -4.3567   -5.9385   -0.0296 N   0  0  0  0  0
    4.5090   -2.1007    1.7115 H   0  0  0  0  0
    5.7100   -1.1954    0.7876 H   0  0  0  0  0
    4.7058   -2.3880   -0.0420 H   0  0  0  0  0
    0.9879    2.0550   -0.2767 H   0  0  0  0  0
    3.3787    2.7559   -0.1681 H   0  0  0  0  0
    5.1029    1.0372    0.3097 H   0  0  0  0  0
    2.0745   -2.6600    1.5678 H   0  0  0  0  0
    2.2894   -2.9661   -0.1747 H   0  0  0  0  0
   -0.1497   -1.5839    0.2696 H   0  0  0  0  0
   -2.9124    0.4272   -0.0724 H   0  0  0  0  0
   -5.1711    1.9361   -0.4123 H   0  0  0  0  0
   -7.2083    0.0760   -0.5932 H   0  0  0  0  0
   -5.2191   -5.8216   -0.5438 H   0  0  0  0  0
   -3.7483   -6.6977   -0.3048 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 22  1  0  0  0
 21 35  1  0  0  0
 23 36  1  0  0  0
 23 37  1  0  0  0
M  END

>  <Chemical Name>
triazine-4-carboxamide, 13

>  <PubChem CID>
44520938

>  <Formula>
C15H14N6O2

>  <Molecular Weight>
310.317000

>  <IUPAC Name>
4-amino-6-(furan-2-yl)-N-[(3-methylpyridin-2-yl)methyl]-1,3,5-triazine-2-carboxamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=CC=C1)CNC(=O)C2=NC(=NC(=N2)C3=CC=CO3)N

>  <Isomeric SMILES>
CC1=C(N=CC=C1)CNC(=O)C2=NC(=NC(=N2)C3=CC=CO3)N

>  <InChI Std. ID>
InChI=1S/C15H14N6O2/c1-9-4-2-6-17-10(9)8-18-14(22)13-19-12(20-15(16)21-13)11-5-3-7-23-11/h2-7H,8H2,1H3,(H,18,22)(H2,16,19,20,21)

>  <InChI Key>
AIOIYFXDTRSDOY-UHFFFAOYSA-N

