
 CHEMBL484158

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.2122   -0.3229   -1.9601 C   0  0  0  0  0
    2.7064    0.8983   -1.2026 C   0  0  0  0  0
    3.4149    1.1773    0.1345 C   0  0  0  0  0
    3.3021    0.0025    1.1204 C   0  0  0  0  0
    3.7935    0.3663    2.5171 C   0  0  0  0  0
    4.8109    1.4937   -0.1025 N   0  0  0  0  0
    5.3058    2.7713   -0.2488 C   0  0  0  0  0
    4.5642    3.8295   -0.4054 N   0  0  0  0  0
    5.1890    5.0560   -0.5475 C   0  0  0  0  0
    6.4745    5.2670   -0.5260 N   0  0  0  0  0
    7.2658    4.1788   -0.3254 C   0  0  0  0  0
    8.6211    3.9693   -0.1595 C   0  0  0  0  0
    8.7598    2.5564    0.0042 C   0  0  0  0  0
    7.5762    1.9240   -0.0352 N   0  0  0  0  0
    6.6990    2.9405   -0.2132 N   0  0  0  0  0
   10.0094    1.7796    0.2065 C   0  0  0  0  0
    9.6301    5.0141   -0.1948 C   0  0  0  0  0
   10.6319    4.9318   -1.1731 C   0  0  0  0  0
   11.6373    5.8961   -1.2438 C   0  0  0  0  0
   11.6665    6.9695   -0.3535 C   0  0  0  0  0
   10.6804    7.0469    0.6340 C   0  0  0  0  0
    9.6701    6.0794    0.7209 C   0  0  0  0  0
    8.5468    6.2351    2.0286 Cl  0  0  0  0  0
   12.5878    7.9797   -0.3109 O   0  0  0  0  0
   13.4275    8.1290   -1.4503 C   0  0  0  0  0
   12.5784    5.7405   -2.1853 F   0  0  0  0  0
    4.2572    6.2231   -0.7135 C   0  0  0  0  0
    2.6681   -0.4254   -2.9048 H   0  0  0  0  0
    3.0554   -1.2432   -1.3902 H   0  0  0  0  0
    4.2770   -0.2354   -2.1955 H   0  0  0  0  0
    1.6327    0.7706   -1.0161 H   0  0  0  0  0
    2.8059    1.7748   -1.8552 H   0  0  0  0  0
    2.9161    2.0411    0.5931 H   0  0  0  0  0
    3.8763   -0.8614    0.7658 H   0  0  0  0  0
    2.2540   -0.3121    1.1941 H   0  0  0  0  0
    4.8542    0.6358    2.5108 H   0  0  0  0  0
    3.6684   -0.4855    3.1932 H   0  0  0  0  0
    3.2263    1.2088    2.9253 H   0  0  0  0  0
    5.5057    0.7631    0.0423 H   0  0  0  0  0
   10.6891    2.3062    0.8843 H   0  0  0  0  0
   10.5208    1.6308   -0.7496 H   0  0  0  0  0
    9.8025    0.7958    0.6402 H   0  0  0  0  0
   10.6445    4.1194   -1.8954 H   0  0  0  0  0
   10.7060    7.8709    1.3438 H   0  0  0  0  0
   13.9801    9.0666   -1.3347 H   0  0  0  0  0
   12.8408    8.2029   -2.3722 H   0  0  0  0  0
   14.1609    7.3188   -1.5053 H   0  0  0  0  0
    3.2393    5.8840   -0.9244 H   0  0  0  0  0
    4.6027    6.8562   -1.5349 H   0  0  0  0  0
    4.2540    6.8092    0.2099 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
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 25 46  1  0  0  0
 25 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL484158

>  <PubChem CID>
42618197

>  <Formula>
C19H23ClFN5O

>  <Molecular Weight>
391.875000

>  <IUPAC Name>
8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(CC)NC1=NC(=NC2=C(C(=NN21)C)C3=CC(=C(C=C3Cl)OC)F)C

>  <Isomeric SMILES>
CCC(CC)NC1=NC(=NC2=C(C(=NN21)C)C3=CC(=C(C=C3Cl)OC)F)C

>  <InChI Std. ID>
InChI=1S/C19H23ClFN5O/c1-6-12(7-2)24-19-23-11(4)22-18-17(10(3)25-26(18)19)13-8-15(21)16(27-5)9-14(13)20/h8-9,12H,6-7H2,1-5H3,(H,22,23,24)

>  <InChI Key>
MHRACNFYWWSGFM-UHFFFAOYSA-N

