
 CHEMBL422227

 43 46  0  0  0  0  0  0  0  0999 V2000
    5.2312   -1.5635   -0.4164 C   0  0  0  0  0
    4.2450   -0.6300    0.2314 C   0  0  0  0  0
    4.7123    0.6171    0.6817 C   0  0  0  0  0
    3.8471    1.5381    1.2718 C   0  0  0  0  0
    2.5021    1.2235    1.4328 C   0  0  0  0  0
    2.0230   -0.0161    1.0090 C   0  0  0  0  0
    2.8835   -0.9538    0.4107 C   0  0  0  0  0
    2.3541   -2.2224    0.0067 N   0  0  0  0  0
    1.3047   -2.3290   -0.9036 C   0  0  0  0  0
    0.7389   -3.4555   -1.2214 N   0  0  0  0  0
    1.2218   -4.6361   -0.6571 C   0  0  0  0  0
    2.2639   -4.6486    0.2658 C   0  0  0  0  0
    2.8413   -3.3557    0.6706 C   0  0  0  0  0
    3.6732   -3.3583    1.5761 O   0  0  0  0  0
    2.7453   -5.8509    0.7949 C   0  0  0  0  0
    2.1736   -7.0453    0.3791 C   0  0  0  0  0
    1.1338   -7.0580   -0.5438 C   0  0  0  0  0
    0.6576   -5.8509   -1.0592 C   0  0  0  0  0
    2.6318   -8.2034    0.8700 F   0  0  0  0  0
    0.8711   -1.0968   -1.6181 C   0  0  0  0  0
   -0.4331   -0.8794   -1.8467 C   0  0  0  0  0
   -0.9348    0.2807   -2.5914 C   0  0  0  0  0
   -2.2958    0.5705   -2.6046 C   0  0  0  0  0
   -2.7419    1.6701   -3.3344 C   0  0  0  0  0
   -1.8231    2.4388   -4.0376 C   0  0  0  0  0
   -0.4881    2.0780   -3.9742 C   0  0  0  0  0
   -0.0258    1.0251   -3.2647 N   0  0  0  0  0
    6.0089   -0.9992   -0.9429 H   0  0  0  0  0
    4.7518   -2.2006   -1.1662 H   0  0  0  0  0
    5.7135   -2.1909    0.3388 H   0  0  0  0  0
    5.7621    0.8799    0.5670 H   0  0  0  0  0
    4.2262    2.4996    1.6088 H   0  0  0  0  0
    1.8284    1.9373    1.8996 H   0  0  0  0  0
    0.9751   -0.2541    1.1754 H   0  0  0  0  0
    3.5564   -5.8637    1.5168 H   0  0  0  0  0
    0.7035   -8.0035   -0.8590 H   0  0  0  0  0
   -0.1499   -5.8515   -1.7875 H   0  0  0  0  0
    1.6407   -0.4204   -1.9740 H   0  0  0  0  0
   -1.1773   -1.5835   -1.4863 H   0  0  0  0  0
   -3.0053   -0.0394   -2.0552 H   0  0  0  0  0
   -3.7979    1.9217   -3.3563 H   0  0  0  0  0
   -2.1374    3.2963   -4.6219 H   0  0  0  0  0
    0.2707    2.6419   -4.5105 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 11 18  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
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 17 36  1  0  0  0
 18 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 26 27  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL422227

>  <PubChem CID>
44295970

>  <Formula>
C22H16FN3O

>  <Molecular Weight>
357.388000

>  <IUPAC Name>
6-fluoro-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)F)C=CC4=CC=CC=N4

>  <Isomeric SMILES>
CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)F)/C=C/C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C22H16FN3O/c1-15-6-2-3-8-20(15)26-21(12-10-17-7-4-5-13-24-17)25-19-11-9-16(23)14-18(19)22(26)27/h2-14H,1H3/b12-10+

>  <InChI Key>
RYKLJXQBRBGNBO-ZRDIBKRKSA-N

