
 CHEMBL147913

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.2547   -1.6114   -1.2477 C   0  0  0  0  0
    2.6213   -1.1299   -0.9483 C   0  0  0  0  0
    3.0686    0.1655   -0.8072 C   0  0  0  0  0
    4.4072    0.0487   -0.5319 N   0  0  0  0  0
    4.7292   -1.2850   -0.5345 C   0  0  0  0  0
    3.6587   -2.0148   -0.7760 N   0  0  0  0  0
    6.0017   -1.6767   -0.3061 N   0  0  0  0  0
    6.8806   -0.7452   -0.0870 C   0  0  0  0  0
    6.6028    0.6114   -0.0646 N   0  0  0  0  0
    5.3858    1.0114   -0.2788 C   0  0  0  0  0
    5.0143    2.3413   -0.2655 N   0  0  0  0  0
    5.9159    3.3961    0.1648 C   0  0  0  0  0
    5.2301    4.7696    0.0476 C   0  0  0  0  0
    4.8984    5.1183   -1.4142 C   0  0  0  0  0
    4.2778    6.5084   -1.5395 C   0  0  0  0  0
    5.1645    7.5778   -0.9121 C   0  0  0  0  0
    5.4920    7.2469    0.5398 C   0  0  0  0  0
    6.1149    5.8589    0.6744 C   0  0  0  0  0
    8.3069   -1.1263    0.1687 C   0  0  0  0  0
    9.2763   -0.1533    0.4477 C   0  0  0  0  0
   10.6019   -0.5276    0.6837 C   0  0  0  0  0
   10.9670   -1.8730    0.6422 C   0  0  0  0  0
   10.0096   -2.8474    0.3661 C   0  0  0  0  0
    8.6836   -2.4770    0.1309 C   0  0  0  0  0
    1.2123   -2.7050   -1.2383 H   0  0  0  0  0
    0.9358   -1.2654   -2.2359 H   0  0  0  0  0
    0.5455   -1.2368   -0.5033 H   0  0  0  0  0
    2.5616    1.1140   -0.8856 H   0  0  0  0  0
    4.0302    2.5449   -0.1412 H   0  0  0  0  0
    6.8300    3.3779   -0.4406 H   0  0  0  0  0
    6.2014    3.2170    1.2081 H   0  0  0  0  0
    4.2862    4.7358    0.6102 H   0  0  0  0  0
    4.2007    4.3837   -1.8332 H   0  0  0  0  0
    5.8103    5.0737   -2.0234 H   0  0  0  0  0
    4.1095    6.7423   -2.5969 H   0  0  0  0  0
    3.2955    6.5144   -1.0510 H   0  0  0  0  0
    6.0949    7.6641   -1.4864 H   0  0  0  0  0
    4.6639    8.5508   -0.9658 H   0  0  0  0  0
    6.1787    7.9995    0.9433 H   0  0  0  0  0
    4.5758    7.2955    1.1413 H   0  0  0  0  0
    7.1020    5.8587    0.1946 H   0  0  0  0  0
    6.2781    5.6412    1.7367 H   0  0  0  0  0
    9.0093    0.8995    0.4833 H   0  0  0  0  0
   11.3495    0.2312    0.8994 H   0  0  0  0  0
   11.9990   -2.1626    0.8247 H   0  0  0  0  0
   10.2922   -3.8965    0.3331 H   0  0  0  0  0
    7.9475   -3.2494   -0.0835 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL147913

>  <PubChem CID>
11834222

>  <Formula>
C19H23N5

>  <Molecular Weight>
321.428000

>  <IUPAC Name>
N-(cyclohexylmethyl)-7-methyl-2-phenylimidazo[1,2-a][1,3,5]triazin-4-amine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CN2C(=N1)N=C(N=C2NCC3CCCCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CN2C(=N1)N=C(N=C2NCC3CCCCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H23N5/c1-14-13-24-18(20-12-15-8-4-2-5-9-15)22-17(23-19(24)21-14)16-10-6-3-7-11-16/h3,6-7,10-11,13,15H,2,4-5,8-9,12H2,1H3,(H,20,21,22,23)

>  <InChI Key>
CPUVAWGVKDVBDZ-UHFFFAOYSA-N

