
 CHEMBL2431135

 58 62  0  0  0  0  0  0  0  0999 V2000
    6.7056    3.8814    4.9033 C   0  0  0  0  0
    7.0888    3.1628    3.7298 O   0  0  0  0  0
    6.3817    3.4996    2.6075 C   0  0  0  0  0
    7.0334    3.7090    1.3910 C   0  0  0  0  0
    6.2735    4.0789    0.2684 C   0  0  0  0  0
    4.8886    4.2037    0.3008 C   0  0  0  0  0
    4.2312    3.9087    1.4921 C   0  0  0  0  0
    4.9866    3.5747    2.6427 C   0  0  0  0  0
    2.8257    3.9905    1.4521 C   0  0  0  0  0
    2.1716    4.4201    0.3609 N   0  0  0  0  0
    2.9047    4.7290   -0.7230 C   0  0  0  0  0
    4.2414    4.6028   -0.7981 N   0  0  0  0  0
    2.1977    5.2872   -1.8956 C   0  0  0  0  0
    0.8044    5.4983   -1.8841 C   0  0  0  0  0
    0.1384    6.0616   -2.9774 C   0  0  0  0  0
    0.8515    6.4261   -4.1152 C   0  0  0  0  0
    2.2272    6.2226   -4.1614 C   0  0  0  0  0
    2.8892    5.6594   -3.0652 C   0  0  0  0  0
    2.0786    3.6124    2.5937 N   0  0  0  0  0
    1.9367    2.1338    2.6645 C   0  0  0  0  0
    1.2448    1.7252    3.9884 C   0  0  0  0  0
   -0.0565    2.4271    4.1516 N   0  0  0  0  0
    0.0816    3.9004    4.0184 C   0  0  0  0  0
    0.7472    4.2634    2.6692 C   0  0  0  0  0
   -0.7788    1.9494    5.2658 C   0  0  0  0  0
   -1.3610    0.6709    5.1751 C   0  0  0  0  0
   -2.0932    0.1183    6.2317 C   0  0  0  0  0
   -2.2609    0.8338    7.4146 C   0  0  0  0  0
   -1.6980    2.1003    7.5331 C   0  0  0  0  0
   -0.9744    2.6476    6.4717 C   0  0  0  0  0
   -0.4440    3.8656    6.6616 F   0  0  0  0  0
    8.3739    3.6382    1.1186 O   0  0  0  0  0
    9.2364    3.0850    2.1029 C   0  0  0  0  0
    7.4996    3.7532    5.6440 H   0  0  0  0  0
    5.7868    3.4712    5.3320 H   0  0  0  0  0
    6.6000    4.9530    4.7036 H   0  0  0  0  0
    6.7877    4.2785   -0.6703 H   0  0  0  0  0
    4.4552    3.3731    3.5693 H   0  0  0  0  0
    0.2217    5.2285   -1.0035 H   0  0  0  0  0
   -0.9364    6.2188   -2.9343 H   0  0  0  0  0
    0.3367    6.8691   -4.9635 H   0  0  0  0  0
    2.7908    6.5057   -5.0466 H   0  0  0  0  0
    3.9683    5.5187   -3.1265 H   0  0  0  0  0
    2.9122    1.6350    2.6231 H   0  0  0  0  0
    1.3422    1.7717    1.8152 H   0  0  0  0  0
    1.1099    0.6369    3.9768 H   0  0  0  0  0
    1.9028    1.9738    4.8320 H   0  0  0  0  0
   -0.9048    4.3776    4.0651 H   0  0  0  0  0
    0.7126    4.3018    4.8213 H   0  0  0  0  0
    0.1000    3.9326    1.8462 H   0  0  0  0  0
    0.8543    5.3538    2.6134 H   0  0  0  0  0
   -1.2628    0.1024    4.2527 H   0  0  0  0  0
   -2.5377   -0.8677    6.1240 H   0  0  0  0  0
   -2.8275    0.4072    8.2369 H   0  0  0  0  0
   -1.8137    2.6733    8.4481 H   0  0  0  0  0
    8.9071    2.0904    2.4188 H   0  0  0  0  0
    9.3504    3.7688    2.9495 H   0  0  0  0  0
   10.2243    2.9679    1.6464 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
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 13 18  1  0  0  0
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 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431135

>  <PubChem CID>
1920221

>  <Formula>
C26H25FN4O2

>  <Molecular Weight>
444.510000

>  <IUPAC Name>
4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenylquinazoline

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5F)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5F)OC

>  <InChI Std. ID>
InChI=1S/C26H25FN4O2/c1-32-23-16-19-21(17-24(23)33-2)28-25(18-8-4-3-5-9-18)29-26(19)31-14-12-30(13-15-31)22-11-7-6-10-20(22)27/h3-11,16-17H,12-15H2,1-2H3

>  <InChI Key>
DXODZTAGDLSJLS-UHFFFAOYSA-N

