
 CHEMBL3663496

 52 56  0  0  0  0  0  0  0  0999 V2000
    8.0033    1.9388   -1.6298 C   0  0  0  0  0
    6.8975    1.0136   -2.0383 C   0  0  0  0  0
    6.4902    0.9617   -3.3536 C   0  0  0  0  0
    5.4647    0.0877   -3.6358 C   0  0  0  0  0
    4.8903   -0.6774   -2.6876 N   0  0  0  0  0
    5.3274   -0.5556   -1.4315 C   0  0  0  0  0
    6.3224    0.2662   -1.0737 N   0  0  0  0  0
    4.7512   -1.2506   -0.4005 N   0  0  0  0  0
    4.1382   -2.5643   -0.4966 C   0  0  0  0  0
    4.6436   -3.5470   -1.5783 C   0  0  0  0  0
    3.3204   -4.0821   -2.1778 C   0  0  0  0  0
    2.6974   -2.9990   -3.0686 C   0  0  0  0  0
    2.1569   -1.9871   -2.0289 C   0  0  0  0  0
    2.6062   -2.6045   -0.6906 C   0  0  0  0  0
    2.4422   -4.0135   -1.0247 N   0  0  0  0  0
    1.3130   -4.7177   -0.6818 C   0  0  0  0  0
    0.5583   -4.3567    0.2210 O   0  0  0  0  0
    0.8768   -5.8546   -1.5256 C   0  0  0  0  0
   -0.4023   -5.6801   -2.0942 C   0  0  0  0  0
   -0.9372   -6.6216   -2.9717 C   0  0  0  0  0
   -0.1949   -7.7473   -3.3051 C   0  0  0  0  0
    1.0687   -7.9414   -2.7411 C   0  0  0  0  0
    1.6059   -7.0134   -1.8223 C   0  0  0  0  0
    2.8485   -7.3241   -1.2140 N   0  0  0  0  0
    3.6519   -8.3118   -1.7142 N   0  0  0  0  0
    4.6996   -8.2757   -0.8903 C   0  0  0  0  0
    4.4968   -7.3060    0.0897 C   0  0  0  0  0
    3.3278   -6.6983   -0.1101 N   0  0  0  0  0
    4.9268   -0.0235   -5.0301 C   0  0  0  0  0
    8.2421    1.8181   -0.5686 H   0  0  0  0  0
    7.7060    2.9787   -1.7982 H   0  0  0  0  0
    8.9083    1.7263   -2.2080 H   0  0  0  0  0
    6.9460    1.5757   -4.1190 H   0  0  0  0  0
    5.3454   -1.1121    0.4096 H   0  0  0  0  0
    4.3345   -3.0466    0.4733 H   0  0  0  0  0
    5.1856   -4.3634   -1.0843 H   0  0  0  0  0
    5.3120   -3.1306   -2.3339 H   0  0  0  0  0
    3.4073   -5.0531   -2.6627 H   0  0  0  0  0
    1.8658   -3.4065   -3.6545 H   0  0  0  0  0
    3.4180   -2.5672   -3.7653 H   0  0  0  0  0
    1.0613   -1.9744   -2.0909 H   0  0  0  0  0
    2.4954   -0.9632   -2.1885 H   0  0  0  0  0
    2.0240   -2.2651    0.1695 H   0  0  0  0  0
   -0.9861   -4.7930   -1.8481 H   0  0  0  0  0
   -1.9284   -6.4718   -3.3926 H   0  0  0  0  0
   -0.6046   -8.4864   -3.9896 H   0  0  0  0  0
    1.6118   -8.8495   -3.0014 H   0  0  0  0  0
    5.5336   -8.9461   -1.0430 H   0  0  0  0  0
    5.1255   -7.0132    0.9186 H   0  0  0  0  0
    4.1436   -0.7850   -5.0901 H   0  0  0  0  0
    5.7247   -0.3030   -5.7247 H   0  0  0  0  0
    4.4926    0.9310   -5.3430 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 29  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 34  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
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 29 50  1  0  0  0
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 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663496

>  <PubChem CID>
90412279

>  <Formula>
C21H23N7O

>  <Molecular Weight>
389.463000

>  <IUPAC Name>
[3-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC(=N1)NC2CC3CCC2N3C(=O)C4=CC=CC=C4N5N=CC=N5)C

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)NC2CC3CCC2N3C(=O)C4=CC=CC=C4N5N=CC=N5)C

>  <InChI Std. ID>
InChI=1S/C21H23N7O/c1-13-11-14(2)25-21(24-13)26-17-12-15-7-8-19(17)27(15)20(29)16-5-3-4-6-18(16)28-22-9-10-23-28/h3-6,9-11,15,17,19H,7-8,12H2,1-2H3,(H,24,25,26)

>  <InChI Key>
BCKTWYXNOANCFL-UHFFFAOYSA-N

