
 triazine compound PC1

 62 64  0  0  0  0  0  0  0  0999 V2000
    5.0236    1.3877    4.5820 C   0  0  0  0  0
    3.7380    2.1250    4.2372 C   0  0  0  0  0
    3.9246    3.0395    3.0542 C   0  0  0  0  0
    3.7180    2.5688    1.7525 C   0  0  0  0  0
    3.9409    3.4019    0.6542 C   0  0  0  0  0
    4.3759    4.7214    0.8373 C   0  0  0  0  0
    4.5763    5.1920    2.1416 C   0  0  0  0  0
    4.3540    4.3587    3.2393 C   0  0  0  0  0
    4.6964    5.6002   -0.3540 C   0  0  0  0  0
    6.0924    5.4758   -0.7448 N   0  0  0  0  0
    7.0163    6.3195   -0.1805 C   0  0  0  0  0
    6.6888    7.2150    0.5964 O   0  0  0  0  0
    8.3291    6.1427   -0.4876 N   0  0  0  0  0
    8.7083    5.2317   -1.3196 C   0  0  0  0  0
    7.8008    4.3932   -1.9275 N   0  0  0  0  0
    6.4512    4.4982   -1.6371 C   0  0  0  0  0
    5.6126    3.7497   -2.1479 O   0  0  0  0  0
    8.1706    3.3823   -2.9199 C   0  0  0  0  0
    8.0930    3.9074   -4.3377 C   0  0  0  0  0
    9.1539    4.6227   -4.9060 C   0  0  0  0  0
    9.0554    5.1169   -6.2093 C   0  0  0  0  0
    7.8937    4.9259   -6.9576 C   0  0  0  0  0
    6.8360    4.2074   -6.4041 C   0  0  0  0  0
    6.9352    3.7045   -5.1028 C   0  0  0  0  0
    7.9181    5.4622   -8.2154 O   0  0  0  0  0
    6.6488    5.7140   -8.8075 C   0  0  0  0  0
   10.0525    5.1084   -1.5855 N   0  0  0  0  0
   11.0732    5.8343   -0.8337 C   0  0  0  0  0
   11.3241    5.1680    0.5232 C   0  0  0  0  0
   12.3794    5.8567    1.2651 N   0  0  0  0  0
   12.0717    6.8966    1.9437 C   0  0  0  0  0
   10.8935    7.5410    2.0779 N   0  0  0  0  0
   13.0283    7.5375    2.6484 N   0  0  0  0  0
    4.8659    0.7338    5.4453 H   0  0  0  0  0
    5.8294    2.0876    4.8289 H   0  0  0  0  0
    5.3633    0.7686    3.7446 H   0  0  0  0  0
    3.3994    2.7060    5.1035 H   0  0  0  0  0
    2.9409    1.4025    4.0244 H   0  0  0  0  0
    3.3955    1.5438    1.5836 H   0  0  0  0  0
    3.7901    3.0060   -0.3488 H   0  0  0  0  0
    4.9260    6.2091    2.3119 H   0  0  0  0  0
    4.5328    4.7437    4.2407 H   0  0  0  0  0
    4.4581    6.6440   -0.1144 H   0  0  0  0  0
    4.0449    5.3305   -1.1946 H   0  0  0  0  0
    7.5142    2.5081   -2.8189 H   0  0  0  0  0
    9.1747    2.9916   -2.7316 H   0  0  0  0  0
   10.0653    4.8123   -4.3459 H   0  0  0  0  0
    9.8860    5.6715   -6.6394 H   0  0  0  0  0
    5.9246    4.0129   -6.9591 H   0  0  0  0  0
    6.0922    3.1540   -4.6869 H   0  0  0  0  0
    6.8182    6.2675   -9.7360 H   0  0  0  0  0
    6.0250    6.3360   -8.1561 H   0  0  0  0  0
    6.1400    4.7805   -9.0672 H   0  0  0  0  0
   10.3999    4.2429   -1.9698 H   0  0  0  0  0
   10.7930    6.8875   -0.7192 H   0  0  0  0  0
   12.0005    5.8302   -1.4185 H   0  0  0  0  0
   11.6542    4.1351    0.3566 H   0  0  0  0  0
   10.4039    5.0804    1.1129 H   0  0  0  0  0
   10.0712    7.0699    1.7134 H   0  0  0  0  0
   10.7279    7.8763    3.0198 H   0  0  0  0  0
   13.9446    7.1746    2.4053 H   0  0  0  0  0
   12.9905    8.5419    2.5284 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  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 45  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
triazine compound PC1

>  <PubChem CID>
11951384

>  <Formula>
C23H29N7O3

>  <Molecular Weight>
451.531000

>  <IUPAC Name>
2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <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=C(N)N

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

>  <InChI Std. ID>
InChI=1S/C23H29N7O3/c1-3-16-4-6-17(7-5-16)15-30-22(31)28-21(27-13-12-26-20(24)25)29(23(30)32)14-18-8-10-19(33-2)11-9-18/h4-11H,3,12-15H2,1-2H3,(H4,24,25,26)(H,27,28,31)

>  <InChI Key>
FIIIITZGLKCLHY-UHFFFAOYSA-N

