
 CHEMBL3589082

 48 51  0  0  0  0  0  0  0  0999 V2000
    5.2011    3.6587    4.7605 C   0  0  0  0  0
    4.3593    2.7465    3.8869 C   0  0  0  0  0
    4.2531    3.2366    2.5251 N   0  0  0  0  0
    5.0767    2.9363    1.4651 C   0  0  0  0  0
    4.5418    3.6339    0.3839 C   0  0  0  0  0
    3.4224    4.3097    0.9080 C   0  0  0  0  0
    3.2428    4.0739    2.2094 N   0  0  0  0  0
    5.1617    3.5295   -0.8680 C   0  0  0  0  0
    6.2998    2.7370   -1.0195 C   0  0  0  0  0
    6.8293    2.0439    0.0740 C   0  0  0  0  0
    6.2237    2.1339    1.3414 C   0  0  0  0  0
    8.0202    1.2075   -0.1039 C   0  0  0  0  0
    9.2616    1.7027   -0.0161 C   0  0  0  0  0
   10.3988    0.8276   -0.1949 C   0  0  0  0  0
   10.2744   -0.4926   -0.4558 C   0  0  0  0  0
    8.8632   -1.0228   -0.5480 C   0  0  0  0  0
    8.6077   -2.2019   -0.7718 O   0  0  0  0  0
    7.8438   -0.1226   -0.3666 N   0  0  0  0  0
   11.4334   -1.4941   -0.6247 C   0  0  0  0  0
   11.4163   -2.2238   -1.9923 C   0  0  0  0  0
   11.8090   -1.2970   -3.1376 C   0  0  0  0  0
   13.2254   -0.8127   -2.9040 C   0  0  0  0  0
   13.3980   -0.2564   -1.5837 N   0  0  0  0  0
   12.7942   -0.7632   -0.4605 C   0  0  0  0  0
   13.2885   -0.4950    0.6354 O   0  0  0  0  0
   11.3740   -2.5458    0.5058 C   0  0  0  0  0
    4.6704    4.1828   -1.9299 F   0  0  0  0  0
    5.2553    3.2641    5.7798 H   0  0  0  0  0
    4.7739    4.6661    4.8066 H   0  0  0  0  0
    6.2215    3.7462    4.3729 H   0  0  0  0  0
    3.3433    2.6594    4.2885 H   0  0  0  0  0
    4.7864    1.7391    3.8524 H   0  0  0  0  0
    2.7323    4.9635    0.3903 H   0  0  0  0  0
    6.7607    2.6665   -2.0011 H   0  0  0  0  0
    6.6323    1.5977    2.1937 H   0  0  0  0  0
    9.4502    2.7506    0.1975 H   0  0  0  0  0
   11.3683    1.3049   -0.0838 H   0  0  0  0  0
    6.9083   -0.5031   -0.4347 H   0  0  0  0  0
   10.4397   -2.6641   -2.2129 H   0  0  0  0  0
   12.1227   -3.0655   -1.9681 H   0  0  0  0  0
   11.7526   -1.8313   -4.0923 H   0  0  0  0  0
   11.1185   -0.4482   -3.1986 H   0  0  0  0  0
   13.9340   -1.6437   -2.9982 H   0  0  0  0  0
   13.5051   -0.0463   -3.6331 H   0  0  0  0  0
   14.2809    0.1971   -1.3764 H   0  0  0  0  0
   12.2932   -3.1441    0.5319 H   0  0  0  0  0
   10.5415   -3.2450    0.3811 H   0  0  0  0  0
   11.2699   -2.0735    1.4901 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  4  1  0  0  0
  3  7  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 38  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3589082

>  <PubChem CID>
91668213

>  <Formula>
C20H21FN4O2

>  <Molecular Weight>
368.412000

>  <IUPAC Name>
6-(1-ethyl-4-fluoroindazol-6-yl)-3-[(3R)-3-methyl-2-oxopiperidin-3-yl]-1H-pyridin-2-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C2=C(C=N1)C(=CC(=C2)C3=CC=C(C(=O)N3)C4(CCCNC4=O)C)F

>  <Isomeric SMILES>
CCN1C2=C(C=N1)C(=CC(=C2)C3=CC=C(C(=O)N3)[C@]4(CCCNC4=O)C)F

>  <InChI Std. ID>
InChI=1S/C20H21FN4O2/c1-3-25-17-10-12(9-15(21)13(17)11-23-25)16-6-5-14(18(26)24-16)20(2)7-4-8-22-19(20)27/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,22,27)(H,24,26)/t20-/m1/s1

>  <InChI Key>
BUSKMSQAPVYQAP-HXUWFJFHSA-N

