
 Triazine compound, 2

 57 59  0  0  0  0  0  0  0  0999 V2000
    5.3002    1.7847    4.7367 C   0  0  0  0  0
    3.9501    2.3851    4.3730 C   0  0  0  0  0
    4.0317    3.2124    3.1162 C   0  0  0  0  0
    3.8280    2.6230    1.8630 C   0  0  0  0  0
    3.9547    3.3787    0.6957 C   0  0  0  0  0
    4.2882    4.7382    0.7595 C   0  0  0  0  0
    4.4866    5.3276    2.0152 C   0  0  0  0  0
    4.3602    4.5715    3.1821 C   0  0  0  0  0
    4.5207    5.5354   -0.5080 C   0  0  0  0  0
    5.9207    5.4867   -0.8988 N   0  0  0  0  0
    6.7720    6.4563   -0.4296 C   0  0  0  0  0
    6.3573    7.4318    0.1936 O   0  0  0  0  0
    8.1031    6.3071   -0.6580 N   0  0  0  0  0
    8.5605    5.3432   -1.3844 C   0  0  0  0  0
    7.7149    4.4267   -1.9689 N   0  0  0  0  0
    6.3558    4.4704   -1.7085 C   0  0  0  0  0
    5.5750    3.6318   -2.1702 O   0  0  0  0  0
    8.1621    3.3697   -2.8768 C   0  0  0  0  0
    8.0860    3.7859   -4.3302 C   0  0  0  0  0
    9.1140    4.5238   -4.9288 C   0  0  0  0  0
    9.0199    4.9073   -6.2695 C   0  0  0  0  0
    7.8931    4.5837   -7.0265 C   0  0  0  0  0
    6.8663    3.8471   -6.4399 C   0  0  0  0  0
    6.9622    3.4537   -5.1011 C   0  0  0  0  0
    7.9205    5.0175   -8.3231 O   0  0  0  0  0
    6.6577    5.1265   -8.9702 C   0  0  0  0  0
    9.9224    5.2438   -1.5549 N   0  0  0  0  0
   10.8712    5.9817   -0.7222 C   0  0  0  0  0
   11.0191    5.3153    0.6588 C   0  0  0  0  0
   12.1091    5.8865    1.4499 N   0  0  0  0  0
    5.2167    1.1899    5.6516 H   0  0  0  0  0
    6.0498    2.5653    4.9067 H   0  0  0  0  0
    5.6723    1.1315    3.9399 H   0  0  0  0  0
    3.5845    3.0052    5.2004 H   0  0  0  0  0
    3.2115    1.5851    4.2421 H   0  0  0  0  0
    3.5841    1.5659    1.7863 H   0  0  0  0  0
    3.8125    2.8924   -0.2680 H   0  0  0  0  0
    4.7640    6.3781    2.0926 H   0  0  0  0  0
    4.5365    5.0491    4.1434 H   0  0  0  0  0
    4.1969    6.5719   -0.3537 H   0  0  0  0  0
    3.8890    5.1400   -1.3131 H   0  0  0  0  0
    7.5540    2.4686   -2.7240 H   0  0  0  0  0
    9.1820    3.0500   -2.6459 H   0  0  0  0  0
    9.9951    4.8159   -4.3641 H   0  0  0  0  0
    9.8254    5.4787   -6.7246 H   0  0  0  0  0
    5.9823    3.5544   -6.9963 H   0  0  0  0  0
    6.1431    2.8859   -4.6608 H   0  0  0  0  0
    6.8209    5.6046   -9.9409 H   0  0  0  0  0
    5.9731    5.7600   -8.3958 H   0  0  0  0  0
    6.2205    4.1408   -9.1573 H   0  0  0  0  0
   10.3098    4.3872   -1.9176 H   0  0  0  0  0
   10.5766    7.0328   -0.6193 H   0  0  0  0  0
   11.8391    5.9766   -1.2372 H   0  0  0  0  0
   11.2019    4.2412    0.5346 H   0  0  0  0  0
   10.0836    5.4142    1.2204 H   0  0  0  0  0
   13.0063    5.6836    1.0126 H   0  0  0  0  0
   12.1277    5.4403    2.3668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
Triazine compound, 2

>  <PubChem CID>
25138121

>  <Formula>
C22H27N5O3

>  <Molecular Weight>
409.490000

>  <IUPAC Name>
6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC=C(C=C1)CN2C(=O)N=C(N(C2=O)CC3=CC=C(C=C3)OC)NCCN

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)CN2C(=O)N=C(N(C2=O)CC3=CC=C(C=C3)OC)NCCN

>  <InChI Std. ID>
InChI=1S/C22H27N5O3/c1-3-16-4-6-17(7-5-16)15-27-21(28)25-20(24-13-12-23)26(22(27)29)14-18-8-10-19(30-2)11-9-18/h4-11H,3,12-15,23H2,1-2H3,(H,24,25,28)

>  <InChI Key>
SBCYNSAHFDNMMM-UHFFFAOYSA-N

