
 triazine compound PC10

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.3464    0.3111    4.1984 C   0  0  0  0  0
    3.7120    1.6816    4.3060 O   0  0  0  0  0
    3.9470    2.3491    3.1360 C   0  0  0  0  0
    4.3113    3.6870    3.2911 C   0  0  0  0  0
    4.5727    4.4913    2.1785 C   0  0  0  0  0
    4.4710    3.9703    0.8830 C   0  0  0  0  0
    4.1168    2.6209    0.7360 C   0  0  0  0  0
    3.8560    1.8165    1.8520 C   0  0  0  0  0
    4.7778    4.8181   -0.3388 C   0  0  0  0  0
    6.1924    4.7515   -0.7072 N   0  0  0  0  0
    7.1411    5.6223   -0.2190 C   0  0  0  0  0
    8.3964    5.4557   -0.4749 N   0  0  0  0  0
    8.8340    4.4080   -1.2223 C   0  0  0  0  0
   10.0400    4.2037   -1.3516 O   0  0  0  0  0
    7.9009    3.5894   -1.8109 N   0  0  0  0  0
    6.5601    3.7293   -1.5642 C   0  0  0  0  0
    5.7285    2.9725   -2.0760 O   0  0  0  0  0
    8.3606    2.4966   -2.6530 C   0  0  0  0  0
    8.5342    2.9157   -4.0986 C   0  0  0  0  0
    9.7766    3.3838   -4.5575 C   0  0  0  0  0
    9.9361    3.7819   -5.8855 C   0  0  0  0  0
    8.8543    3.7183   -6.7544 C   0  0  0  0  0
    7.6143    3.2654   -6.3203 C   0  0  0  0  0
    7.4520    2.8663   -4.9924 C   0  0  0  0  0
    9.0075    4.1021   -8.0286 F   0  0  0  0  0
    6.7697    6.7003    0.5469 N   0  0  0  0  0
    7.7042    7.3499    1.4613 C   0  0  0  0  0
    7.0137    8.5170    2.1844 C   0  0  0  0  0
    5.8036    8.0292    2.8707 N   0  0  0  0  0
    5.1628    8.8740    3.5939 C   0  0  0  0  0
    5.4619   10.1746    3.8268 N   0  0  0  0  0
    4.0415    8.3502    4.1861 N   0  0  0  0  0
    3.1629    8.9784    5.0561 C   0  0  0  0  0
    3.2664   10.1473    5.4201 O   0  0  0  0  0
    2.0266    8.1487    5.5415 C   0  0  0  0  0
    2.1605    6.7708    5.7729 C   0  0  0  0  0
    1.0644    6.0318    6.2243 C   0  0  0  0  0
   -0.1510    6.6680    6.4518 C   0  0  0  0  0
   -0.2919    8.0373    6.2445 C   0  0  0  0  0
    0.8004    8.7812    5.7941 C   0  0  0  0  0
   -1.1991    5.9564    6.8838 F   0  0  0  0  0
    3.1830   -0.0716    5.2105 H   0  0  0  0  0
    4.1513   -0.2769    3.7452 H   0  0  0  0  0
    2.4095    0.1940    3.6437 H   0  0  0  0  0
    4.4040    4.1028    4.2909 H   0  0  0  0  0
    4.8655    5.5222    2.3460 H   0  0  0  0  0
    4.0463    2.1772   -0.2566 H   0  0  0  0  0
    3.5901    0.7790    1.6786 H   0  0  0  0  0
    4.4671    5.8524   -0.1607 H   0  0  0  0  0
    4.1533    4.4797   -1.1756 H   0  0  0  0  0
    7.6561    1.6566   -2.6050 H   0  0  0  0  0
    9.3103    2.1016   -2.2709 H   0  0  0  0  0
   10.6268    3.4452   -3.8791 H   0  0  0  0  0
   10.8946    4.1440   -6.2433 H   0  0  0  0  0
    6.7826    3.2282   -7.0163 H   0  0  0  0  0
    6.4765    2.5171   -4.6574 H   0  0  0  0  0
    5.8256    6.7700    0.9006 H   0  0  0  0  0
    8.5763    7.7281    0.9170 H   0  0  0  0  0
    8.0470    6.6173    2.2014 H   0  0  0  0  0
    6.7378    9.2851    1.4518 H   0  0  0  0  0
    7.7246    8.9441    2.9010 H   0  0  0  0  0
    6.4314   10.4547    3.8078 H   0  0  0  0  0
    4.9232   10.6126    4.5773 H   0  0  0  0  0
    3.8669    7.3974    3.9069 H   0  0  0  0  0
    3.1106    6.2614    5.6386 H   0  0  0  0  0
    1.1510    4.9648    6.4109 H   0  0  0  0  0
   -1.2482    8.5148    6.4369 H   0  0  0  0  0
    0.6925    9.8533    5.6367 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  6  2  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  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 51  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 67  1  0  0  0
 40 68  1  0  0  0
M  END

>  <Chemical Name>
triazine compound PC10

>  <PubChem CID>
73755221

>  <Formula>
C28H27F2N7O4

>  <Molecular Weight>
563.566000

>  <IUPAC Name>
4-fluoro-N-[N'-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]carbamimidoyl]benzamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN2C(=NC(=O)N(C2=O)CC3=CC=C(C=C3)F)NCCN=C(N)NC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN2C(=NC(=O)N(C2=O)CC3=CC=C(C=C3)F)NCCN=C(N)NC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C28H27F2N7O4/c1-41-23-12-4-19(5-13-23)16-36-26(35-27(39)37(28(36)40)17-18-2-8-21(29)9-3-18)33-15-14-32-25(31)34-24(38)20-6-10-22(30)11-7-20/h2-13H,14-17H2,1H3,(H,33,35,39)(H3,31,32,34,38)

>  <InChI Key>
XZNHZFUKGYYVMQ-UHFFFAOYSA-N

