
 CHEMBL2431112

 52 55  0  0  0  0  0  0  0  0999 V2000
    5.3776    3.1677   -3.3483 C   0  0  0  0  0
    5.8603    2.2400   -2.3782 O   0  0  0  0  0
    5.4515    2.4892   -1.0880 C   0  0  0  0  0
    5.5537    3.8030   -0.5890 C   0  0  0  0  0
    5.2106    4.0983    0.7256 C   0  0  0  0  0
    4.7602    3.0834    1.5537 C   0  0  0  0  0
    4.6701    1.7736    1.0683 C   0  0  0  0  0
    5.0404    1.4176   -0.2493 C   0  0  0  0  0
    4.9164    0.0522   -0.6277 N   0  0  0  0  0
    5.6121   -0.8956    0.2980 C   0  0  0  0  0
    5.3742   -2.3829   -0.0791 C   0  0  0  0  0
    5.7349   -2.5985   -1.4967 N   0  0  0  0  0
    4.8645   -1.7764   -2.3601 C   0  0  0  0  0
    5.1275   -0.2857   -2.0613 C   0  0  0  0  0
    5.7642   -3.9597   -1.8593 C   0  0  0  0  0
    4.6810   -4.4934   -2.4474 N   0  0  0  0  0
    4.7817   -5.7680   -2.8397 C   0  0  0  0  0
    5.8554   -6.5547   -2.7118 N   0  0  0  0  0
    6.9313   -6.0105   -2.1317 C   0  0  0  0  0
    8.0848   -6.7716   -2.0058 C   0  0  0  0  0
    9.2540   -6.2781   -1.4044 C   0  0  0  0  0
    9.2900   -4.9595   -0.9364 C   0  0  0  0  0
    8.1384   -4.1794   -1.0797 C   0  0  0  0  0
    6.9517   -4.6962   -1.6649 C   0  0  0  0  0
   10.4573   -4.4892   -0.4003 O   0  0  0  0  0
   10.4543   -3.1869    0.1719 C   0  0  0  0  0
   10.2759   -7.1930   -1.4010 O   0  0  0  0  0
   11.2405   -7.0864   -0.3625 C   0  0  0  0  0
    6.0270    4.0471   -3.3942 H   0  0  0  0  0
    4.3379    3.4575   -3.1617 H   0  0  0  0  0
    5.4178    2.6764   -4.3255 H   0  0  0  0  0
    5.9267    4.6073   -1.2144 H   0  0  0  0  0
    5.2949    5.1158    1.0972 H   0  0  0  0  0
    4.4758    3.3022    2.5799 H   0  0  0  0  0
    4.2719    1.0228    1.7455 H   0  0  0  0  0
    5.2691   -0.7780    1.3301 H   0  0  0  0  0
    6.6899   -0.6903    0.2749 H   0  0  0  0  0
    5.9774   -3.0104    0.5872 H   0  0  0  0  0
    4.3197   -2.6420    0.0879 H   0  0  0  0  0
    5.0915   -1.9598   -3.4192 H   0  0  0  0  0
    3.8039   -2.0069   -2.1894 H   0  0  0  0  0
    6.1680   -0.0796   -2.3414 H   0  0  0  0  0
    4.4434    0.2957   -2.6901 H   0  0  0  0  0
    3.9104   -6.2040   -3.3156 H   0  0  0  0  0
    8.0798   -7.7904   -2.3874 H   0  0  0  0  0
    8.1310   -3.1397   -0.7689 H   0  0  0  0  0
   11.4388   -3.0159    0.6176 H   0  0  0  0  0
    9.7108   -3.1056    0.9713 H   0  0  0  0  0
   10.2994   -2.4213   -0.5953 H   0  0  0  0  0
   11.7429   -8.0557   -0.2802 H   0  0  0  0  0
   10.7796   -6.8740    0.6081 H   0  0  0  0  0
   12.0058   -6.3477   -0.6183 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  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 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
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 25 26  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431112

>  <PubChem CID>
10339735

>  <Formula>
C21H24N4O3

>  <Molecular Weight>
380.448000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC

>  <InChI Std. ID>
InChI=1S/C21H24N4O3/c1-26-18-7-5-4-6-17(18)24-8-10-25(11-9-24)21-15-12-19(27-2)20(28-3)13-16(15)22-14-23-21/h4-7,12-14H,8-11H2,1-3H3

>  <InChI Key>
OTRKBWNAVFQFNL-UHFFFAOYSA-N

