
 CHEMBL2392692

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.5471   -1.4796    3.7033 C   0  0  0  0  0
    2.3495   -0.6012    2.5083 C   0  0  0  0  0
    2.5963    0.6985    2.6567 N   0  0  0  0  0
    2.4396    1.4578    1.5748 C   0  0  0  0  0
    2.0391    0.9576    0.4067 N   0  0  0  0  0
    1.8359   -0.3515    0.3453 C   0  0  0  0  0
    1.9757   -1.1775    1.3714 N   0  0  0  0  0
    1.4598   -0.8371   -0.9018 N   0  0  0  0  0
    0.5922   -1.9921   -0.8702 C   0  0  0  0  0
    2.6779    2.8429    1.6781 N   0  0  0  0  0
    2.8742    3.4872    0.3787 C   0  0  0  0  0
    2.9485    5.0030    0.5505 C   0  0  0  0  0
    4.0316    5.4102    1.5540 C   0  0  0  0  0
    3.7839    4.6884    2.8842 C   0  0  0  0  0
    3.6599    3.1708    2.7184 C   0  0  0  0  0
    5.4465    5.1576    1.0305 C   0  0  0  0  0
    6.2701    4.4769    1.6371 O   0  0  0  0  0
    5.7421    5.7945   -0.1523 N   0  0  0  0  0
    7.0071    5.6057   -0.8266 C   0  0  0  0  0
    6.9326    4.4672   -1.8175 C   0  0  0  0  0
    6.5319    4.6635   -3.1533 C   0  0  0  0  0
    6.4881    3.5730   -4.0302 C   0  0  0  0  0
    6.8007    2.2918   -3.5699 C   0  0  0  0  0
    7.1597    2.0806   -2.2439 C   0  0  0  0  0
    7.2249    3.1651   -1.3717 C   0  0  0  0  0
    6.7374    0.8270   -4.7648 Br  0  0  0  0  0
    6.2466    5.9538   -3.5123 O   0  0  0  0  0
    5.3357    6.1403   -4.5857 C   0  0  0  0  0
    4.9827    7.4447   -4.6201 F   0  0  0  0  0
    5.9026    5.8266   -5.7684 F   0  0  0  0  0
    4.2150    5.4100   -4.4063 F   0  0  0  0  0
    2.0776   -2.4567    3.5532 H   0  0  0  0  0
    2.1026   -1.0183    4.5904 H   0  0  0  0  0
    3.6164   -1.6285    3.8795 H   0  0  0  0  0
    1.1143   -0.0406   -1.4254 H   0  0  0  0  0
    1.1045   -2.8695   -0.4620 H   0  0  0  0  0
    0.2888   -2.2398   -1.8923 H   0  0  0  0  0
   -0.3175   -1.7988   -0.2908 H   0  0  0  0  0
    2.0291    3.2868   -0.2931 H   0  0  0  0  0
    3.7864    3.1151   -0.1059 H   0  0  0  0  0
    3.1047    5.4693   -0.4279 H   0  0  0  0  0
    1.9785    5.3688    0.9150 H   0  0  0  0  0
    3.9624    6.4908    1.7332 H   0  0  0  0  0
    4.5822    4.9119    3.6023 H   0  0  0  0  0
    2.8525    5.0725    3.3215 H   0  0  0  0  0
    4.6333    2.7288    2.4737 H   0  0  0  0  0
    3.3520    2.7707    3.6929 H   0  0  0  0  0
    5.0396    6.3461   -0.6209 H   0  0  0  0  0
    7.8013    5.4176   -0.0934 H   0  0  0  0  0
    7.2624    6.5476   -1.3247 H   0  0  0  0  0
    6.2271    3.6913   -5.0768 H   0  0  0  0  0
    7.3917    1.0832   -1.8788 H   0  0  0  0  0
    7.5016    2.9935   -0.3316 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
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 14 44  1  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
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 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392692

>  <PubChem CID>
25261456

>  <Formula>
C19H22BrF3N6O2

>  <Molecular Weight>
503.324000

>  <IUPAC Name>
N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NC(=NC(=N1)NC)N2CCC(CC2)C(=O)NCC3=C(C=C(C=C3)Br)OC(F)(F)F

>  <Isomeric SMILES>
CC1=NC(=NC(=N1)NC)N2CCC(CC2)C(=O)NCC3=C(C=C(C=C3)Br)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H22BrF3N6O2/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)31-19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28)

>  <InChI Key>
PVTFEAGMCGMRRS-UHFFFAOYSA-N

