
 CHEMBL138597

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.8980   -1.2329   -0.0645 C   0  0  0  0  0
    4.4514   -2.1309   -1.1917 C   0  0  0  0  0
    3.0731   -2.3561   -1.4694 C   0  0  0  0  0
    2.7389   -3.2347   -2.5254 C   0  0  0  0  0
    3.7616   -3.8948   -3.2367 C   0  0  0  0  0
    5.1019   -3.6736   -2.9473 C   0  0  0  0  0
    5.4458   -2.7926   -1.9325 C   0  0  0  0  0
    1.3312   -3.5038   -2.9865 C   0  0  0  0  0
    2.1312   -1.6961   -0.6568 N   0  0  0  0  0
    0.8404   -1.9876   -0.2246 C   0  0  0  0  0
    0.3734   -3.2294   -0.2342 N   0  0  0  0  0
   -0.8759   -3.4015    0.1750 C   0  0  0  0  0
   -1.6509   -2.4229    0.6190 N   0  0  0  0  0
   -1.0907   -1.2158    0.6355 C   0  0  0  0  0
    0.1480   -0.9466    0.2275 N   0  0  0  0  0
   -1.9407   -0.0677    1.0827 C   0  0  0  0  0
   -1.4669   -4.6526    0.1178 N   0  0  0  0  0
   -0.5990   -5.8014    0.2795 C   0  0  0  0  0
   -0.4068   -6.1325    1.7420 C   0  0  0  0  0
   -1.2487   -7.0521    2.3826 C   0  0  0  0  0
   -1.0852   -7.3366    3.7408 C   0  0  0  0  0
   -0.0839   -6.6987    4.4873 C   0  0  0  0  0
    0.7544   -5.7750    3.8455 C   0  0  0  0  0
    0.5953   -5.4964    2.4870 C   0  0  0  0  0
    0.0979   -6.9827    5.9573 C   0  0  0  0  0
    1.3445   -7.4476    6.2497 F   0  0  0  0  0
   -0.0767   -5.8730    6.7280 F   0  0  0  0  0
   -0.7695   -7.9137    6.4453 F   0  0  0  0  0
    4.4011   -0.2595   -0.1162 H   0  0  0  0  0
    5.9753   -1.0366   -0.1131 H   0  0  0  0  0
    4.6845   -1.7059    0.8988 H   0  0  0  0  0
    3.5085   -4.5816   -4.0423 H   0  0  0  0  0
    5.8746   -4.1844   -3.5149 H   0  0  0  0  0
    6.4984   -2.6292   -1.7125 H   0  0  0  0  0
    0.8957   -4.3325   -2.4220 H   0  0  0  0  0
    1.3155   -3.7877   -4.0453 H   0  0  0  0  0
    0.7044   -2.6108   -2.9103 H   0  0  0  0  0
    2.3177   -0.7171   -0.4951 H   0  0  0  0  0
   -1.3211    0.7830    1.3825 H   0  0  0  0  0
   -2.5593   -0.3600    1.9364 H   0  0  0  0  0
   -2.5943    0.2465    0.2635 H   0  0  0  0  0
   -2.2782   -4.6323    0.7238 H   0  0  0  0  0
    0.3697   -5.6960   -0.2248 H   0  0  0  0  0
   -1.0788   -6.6566   -0.2129 H   0  0  0  0  0
   -2.0377   -7.5547    1.8264 H   0  0  0  0  0
   -1.7486   -8.0584    4.2154 H   0  0  0  0  0
    1.5362   -5.2635    4.4051 H   0  0  0  0  0
    1.2553   -4.7729    2.0095 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL138597

>  <PubChem CID>
10548253

>  <Formula>
C20H20F3N5

>  <Molecular Weight>
387.410000

>  <IUPAC Name>
2-N-(2,6-dimethylphenyl)-6-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)NC2=NC(=NC(=N2)C)NCC3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)NC2=NC(=NC(=N2)C)NCC3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H20F3N5/c1-12-5-4-6-13(2)17(12)27-19-26-14(3)25-18(28-19)24-11-15-7-9-16(10-8-15)20(21,22)23/h4-10H,11H2,1-3H3,(H2,24,25,26,27,28)

>  <InChI Key>
AXDQIHAWGDHZFC-UHFFFAOYSA-N

