
 CHEMBL489726

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.4894    1.3967   -0.0950 C   0  0  0  0  0
    2.7607    0.5428   -0.1408 C   0  0  0  0  0
    2.5913   -1.0237    0.0271 C   0  0  0  0  0
    2.8873   -1.1322    1.4564 N   0  0  0  0  0
    3.5533   -0.0061    1.8791 C   0  0  0  0  0
    3.6008    0.9920    1.0244 N   0  0  0  0  0
    4.2341    0.1294    3.2051 C   0  0  0  0  0
    4.0939   -0.7824    4.1797 C   0  0  0  0  0
    4.7629   -0.5798    5.4465 C   0  0  0  0  0
    5.5168    0.5096    5.6559 C   0  0  0  0  0
    5.6677    1.5226    4.5767 C   0  0  0  0  0
    6.3485    2.5264    4.7452 O   0  0  0  0  0
    5.0026    1.2488    3.4114 N   0  0  0  0  0
    1.1617   -1.5097   -0.2688 C   0  0  0  0  0
    0.6496   -1.4423   -1.5827 C   0  0  0  0  0
   -0.6427   -1.8874   -1.8734 C   0  0  0  0  0
   -1.4350   -2.4080   -0.8593 C   0  0  0  0  0
   -0.9614   -2.4913    0.4416 C   0  0  0  0  0
    0.3284   -2.0440    0.7365 C   0  0  0  0  0
   -2.6728   -2.8349   -1.1392 F   0  0  0  0  0
    3.6781   -1.8459   -0.7009 C   0  0  0  0  0
    3.4547   -3.1661   -1.1059 C   0  0  0  0  0
    4.3683   -3.9579   -1.7165 N   0  0  0  0  0
    5.5857   -3.4258   -1.9296 C   0  0  0  0  0
    5.9376   -2.1466   -1.5506 C   0  0  0  0  0
    4.9763   -1.3540   -0.9250 C   0  0  0  0  0
    6.5045   -4.1929   -2.5321 F   0  0  0  0  0
    0.8643    1.2390   -0.9779 H   0  0  0  0  0
    1.7505    2.4613   -0.0737 H   0  0  0  0  0
    0.8950    1.1929    0.8018 H   0  0  0  0  0
    3.2873    0.7844   -1.0717 H   0  0  0  0  0
    3.2617   -2.0223    1.7608 H   0  0  0  0  0
    3.4737   -1.6644    4.0705 H   0  0  0  0  0
    4.6336   -1.3261    6.2238 H   0  0  0  0  0
    6.0308    0.7054    6.5873 H   0  0  0  0  0
    5.0573    1.9265    2.6570 H   0  0  0  0  0
    1.2551   -1.0382   -2.3930 H   0  0  0  0  0
   -1.0365   -1.8305   -2.8836 H   0  0  0  0  0
   -1.5982   -2.8994    1.2205 H   0  0  0  0  0
    0.6666   -2.1116    1.7685 H   0  0  0  0  0
    2.5008   -3.6649   -0.9466 H   0  0  0  0  0
    6.9415   -1.7821   -1.7330 H   0  0  0  0  0
    5.2677   -0.3551   -0.6050 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  6  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 39  1  0  0  0
 19 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
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 25 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL489726

>  <PubChem CID>
44138709

>  <Formula>
C20H16F2N4O

>  <Molecular Weight>
366.372000

>  <IUPAC Name>
6-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoropyridin-3-yl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1C(NC(=N1)C2=CC=CC(=O)N2)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)F

>  <Isomeric SMILES>
C[C@H]1[C@](NC(=N1)C2=CC=CC(=O)N2)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H16F2N4O/c1-12-20(13-5-8-15(21)9-6-13,14-7-10-17(22)23-11-14)26-19(24-12)16-3-2-4-18(27)25-16/h2-12H,1H3,(H,24,26)(H,25,27)/t12-,20-/m0/s1

>  <InChI Key>
CBSPCOZAOKRXRY-YUNKPMOVSA-N

