
 CHEMBL38176

 47 51  0  0  0  0  0  0  0  0999 V2000
   -4.9016   -0.9262    4.3435 C   0  0  0  0  0
   -5.2014   -1.7011    5.4617 C   0  0  0  0  0
   -4.5750   -2.9319    5.6723 C   0  0  0  0  0
   -3.6417   -3.3565    4.7194 C   0  0  0  0  0
   -3.3193   -2.6057    3.5873 C   0  0  0  0  0
   -3.9639   -1.3656    3.4005 C   0  0  0  0  0
   -2.3625   -3.3585    2.8327 C   0  0  0  0  0
   -2.1206   -4.5191    3.5429 C   0  0  0  0  0
   -2.8906   -4.5065    4.6717 N   0  0  0  0  0
   -1.7371   -2.9928    1.5211 C   0  0  0  0  0
   -2.5620   -3.4278    0.3052 C   0  0  0  0  0
   -2.7486   -4.9464    0.2326 C   0  0  0  0  0
   -1.6574   -5.6474    0.3206 N   0  0  0  0  0
   -1.7235   -7.0355    0.2176 C   0  0  0  0  0
   -0.5546   -7.7809    0.3919 C   0  0  0  0  0
   -0.5799   -9.1758    0.3118 C   0  0  0  0  0
   -1.7793   -9.8372    0.0543 C   0  0  0  0  0
   -2.9497   -9.1016   -0.1287 C   0  0  0  0  0
   -2.9115   -7.7029   -0.0481 C   0  0  0  0  0
   -4.1294   -6.8930   -0.2193 C   0  0  0  0  0
   -5.1775   -7.4820   -0.4814 O   0  0  0  0  0
   -3.9946   -5.5084   -0.0281 N   0  0  0  0  0
   -5.1931   -4.7326   -0.1123 C   0  0  0  0  0
   -6.0044   -4.8009   -1.2517 C   0  0  0  0  0
   -7.1653   -4.0365   -1.3236 C   0  0  0  0  0
   -7.5500   -3.2099   -0.2747 C   0  0  0  0  0
   -6.7720   -3.1626    0.8782 C   0  0  0  0  0
   -5.6080   -3.9327    0.9617 C   0  0  0  0  0
   -7.9240   -4.0935   -2.4264 F   0  0  0  0  0
   -5.3999    0.0290    4.2006 H   0  0  0  0  0
   -5.9309   -1.3435    6.1844 H   0  0  0  0  0
   -4.8084   -3.5332    6.5451 H   0  0  0  0  0
   -3.7432   -0.7544    2.5306 H   0  0  0  0  0
   -1.4683   -5.3565    3.3285 H   0  0  0  0  0
   -2.9143   -5.2377    5.3689 H   0  0  0  0  0
   -0.7307   -3.4273    1.4695 H   0  0  0  0  0
   -1.5951   -1.9056    1.4799 H   0  0  0  0  0
   -2.0076   -3.1450   -0.6002 H   0  0  0  0  0
   -3.4918   -2.8638    0.2625 H   0  0  0  0  0
    0.3816   -7.2666    0.5940 H   0  0  0  0  0
    0.3366   -9.7433    0.4525 H   0  0  0  0  0
   -1.8039  -10.9225   -0.0033 H   0  0  0  0  0
   -3.8883   -9.6151   -0.3267 H   0  0  0  0  0
   -5.7443   -5.4356   -2.0938 H   0  0  0  0  0
   -8.4588   -2.6228   -0.3577 H   0  0  0  0  0
   -7.0701   -2.5397    1.7181 H   0  0  0  0  0
   -5.0433   -3.9217    1.8883 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 34  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 38  1  0  0  0
 11 39  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL38176

>  <PubChem CID>
10452527

>  <Formula>
C24H18FN3O

>  <Molecular Weight>
383.426000

>  <IUPAC Name>
3-(3-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl]quinazolin-4-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CCC3=NC4=CC=CC=C4C(=O)N3C5=CC(=CC=C5)F

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)CCC3=NC4=CC=CC=C4C(=O)N3C5=CC(=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C24H18FN3O/c25-17-6-5-7-18(14-17)28-23(27-22-11-4-2-9-20(22)24(28)29)13-12-16-15-26-21-10-3-1-8-19(16)21/h1-11,14-15,26H,12-13H2

>  <InChI Key>
ABTBCXDBGULBKM-UHFFFAOYSA-N

