
 CHEMBL180549

 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.1503    0.0878    3.9222 C   0  0  0  0  0
   -0.0867   -1.0017    3.0564 C   0  0  0  0  0
    1.1031   -1.2970    2.3886 C   0  0  0  0  0
    2.2391   -0.4952    2.5693 C   0  0  0  0  0
    2.1636    0.5960    3.4459 C   0  0  0  0  0
    0.9754    0.8844    4.1196 C   0  0  0  0  0
    3.5310   -0.8039    1.8508 C   0  0  0  0  0
    3.3931   -0.7448    0.3224 C   0  0  0  0  0
    4.6855   -0.9759   -0.3416 N   0  0  0  0  0
    5.1921   -2.2383   -0.6655 C   0  0  0  0  0
    6.4220   -2.4280   -1.0360 N   0  0  0  0  0
    7.2899   -1.3386   -1.1302 C   0  0  0  0  0
    8.6293   -1.5711   -1.4558 C   0  0  0  0  0
    9.5374   -0.5108   -1.5413 C   0  0  0  0  0
    9.1055    0.7933   -1.3114 C   0  0  0  0  0
    7.7724    1.0363   -0.9842 C   0  0  0  0  0
    6.8766   -0.0374   -0.8905 C   0  0  0  0  0
    5.4861    0.1666   -0.4610 C   0  0  0  0  0
    5.1137    1.3049   -0.1800 O   0  0  0  0  0
    4.3550   -3.4638   -0.5553 C   0  0  0  0  0
    4.9023   -4.5733    0.1074 C   0  0  0  0  0
    4.1890   -5.7715    0.1895 C   0  0  0  0  0
    2.9236   -5.8692   -0.3875 C   0  0  0  0  0
    2.3889   -4.7815   -1.0784 C   0  0  0  0  0
    3.1195   -3.5982   -1.1858 C   0  0  0  0  0
    2.6083   -2.6017   -1.9230 F   0  0  0  0  0
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    1.1321   -2.1585    1.7259 H   0  0  0  0  0
    3.0306    1.2332    3.6099 H   0  0  0  0  0
    0.9290    1.7328    4.7974 H   0  0  0  0  0
    3.8757   -1.7979    2.1621 H   0  0  0  0  0
    4.3115   -0.1035    2.1746 H   0  0  0  0  0
    3.0019    0.2355    0.0218 H   0  0  0  0  0
    2.6497   -1.4680   -0.0026 H   0  0  0  0  0
    8.9685   -2.5891   -1.6318 H   0  0  0  0  0
   10.5789   -0.7073   -1.7818 H   0  0  0  0  0
    9.8099    1.6220   -1.3738 H   0  0  0  0  0
    7.4359    2.0509   -0.7879 H   0  0  0  0  0
    5.8992   -4.5136    0.5407 H   0  0  0  0  0
    4.6277   -6.6306    0.6927 H   0  0  0  0  0
    2.3657   -6.8005   -0.3200 H   0  0  0  0  0
    1.4148   -4.8555   -1.5527 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
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 16 39  1  0  0  0
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 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 41  1  0  0  0
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 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL180549

>  <PubChem CID>
671770

>  <Formula>
C22H17FN2O

>  <Molecular Weight>
344.389000

>  <IUPAC Name>
2-(2-fluorophenyl)-3-(2-phenylethyl)quinazolin-4-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCN2C(=NC3=CC=CC=C3C2=O)C4=CC=CC=C4F

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCN2C(=NC3=CC=CC=C3C2=O)C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C22H17FN2O/c23-19-12-6-4-10-17(19)21-24-20-13-7-5-11-18(20)22(26)25(21)15-14-16-8-2-1-3-9-16/h1-13H,14-15H2

>  <InChI Key>
BTWCDQXEHVUOHZ-UHFFFAOYSA-N

