
 CHEMBL2431236

 65 69  0  0  0  0  0  0  0  0999 V2000
    4.7721   -1.7362    3.8667 C   0  0  0  0  0
    5.3783   -0.4040    3.4625 C   0  0  0  0  0
    6.2679   -0.6373    2.3656 O   0  0  0  0  0
    6.9940    0.4443    1.9461 C   0  0  0  0  0
    8.3184    0.2934    1.5258 C   0  0  0  0  0
    9.0339    1.4268    1.0909 C   0  0  0  0  0
    8.4683    2.6956    1.0090 C   0  0  0  0  0
    7.1265    2.8267    1.3548 C   0  0  0  0  0
    6.4091    1.7075    1.8422 C   0  0  0  0  0
    6.5651    4.1036    1.1736 C   0  0  0  0  0
    7.3029    5.1527    0.7840 N   0  0  0  0  0
    8.5996    4.9353    0.5131 C   0  0  0  0  0
    9.2030    3.7337    0.5894 N   0  0  0  0  0
    9.4075    6.1013    0.0978 C   0  0  0  0  0
   10.7634    5.9751   -0.2588 C   0  0  0  0  0
   11.5271    7.0860   -0.6351 C   0  0  0  0  0
   10.9511    8.3527   -0.6640 C   0  0  0  0  0
    9.6121    8.5096   -0.3228 C   0  0  0  0  0
    8.8520    7.3969    0.0511 C   0  0  0  0  0
    5.1647    4.2662    1.3333 N   0  0  0  0  0
    4.4905    3.8264    0.0895 C   0  0  0  0  0
    2.9637    3.8381    0.2796 C   0  0  0  0  0
    2.4496    5.1545    0.7387 N   0  0  0  0  0
    3.2297    5.7250    1.8780 C   0  0  0  0  0
    4.7616    5.6532    1.6475 C   0  0  0  0  0
    1.0464    5.3157    0.7769 C   0  0  0  0  0
    0.1606    4.3876    0.1843 C   0  0  0  0  0
   -1.2303    4.5634    0.1790 C   0  0  0  0  0
   -1.7752    5.6928    0.7772 C   0  0  0  0  0
   -0.9400    6.6388    1.3574 C   0  0  0  0  0
    0.4479    6.4537    1.3451 C   0  0  0  0  0
   -2.1458    3.7094   -0.3761 O   0  0  0  0  0
   -1.6377    2.5675   -1.0551 C   0  0  0  0  0
    9.0742   -0.8491    1.4888 O   0  0  0  0  0
    8.4375   -2.0947    1.7338 C   0  0  0  0  0
    4.1072   -1.6160    4.7268 H   0  0  0  0  0
    5.5527   -2.4614    4.1168 H   0  0  0  0  0
    4.1960   -2.1590    3.0364 H   0  0  0  0  0
    5.9272    0.0256    4.3087 H   0  0  0  0  0
    4.5585    0.2613    3.1739 H   0  0  0  0  0
   10.0731    1.3047    0.7890 H   0  0  0  0  0
    5.3688    1.8555    2.1139 H   0  0  0  0  0
   11.2409    4.9964   -0.2424 H   0  0  0  0  0
   12.5728    6.9578   -0.9022 H   0  0  0  0  0
   11.5451    9.2162   -0.9514 H   0  0  0  0  0
    9.1550    9.4954   -0.3436 H   0  0  0  0  0
    7.8065    7.5498    0.3148 H   0  0  0  0  0
    4.7844    2.8077   -0.1912 H   0  0  0  0  0
    4.7601    4.4881   -0.7454 H   0  0  0  0  0
    2.5444    3.5754   -0.6975 H   0  0  0  0  0
    2.6842    3.0648    1.0075 H   0  0  0  0  0
    2.9998    6.7831    2.0321 H   0  0  0  0  0
    2.9743    5.1786    2.7950 H   0  0  0  0  0
    5.0248    6.3357    0.8276 H   0  0  0  0  0
    5.2692    5.9986    2.5568 H   0  0  0  0  0
    0.5558    3.4985   -0.2851 H   0  0  0  0  0
   -2.8514    5.8411    0.7790 H   0  0  0  0  0
   -1.3636    7.5314    1.8098 H   0  0  0  0  0
    1.0443    7.2489    1.7788 H   0  0  0  0  0
   -2.4882    2.0120   -1.4615 H   0  0  0  0  0
   -1.1071    1.9031   -0.3649 H   0  0  0  0  0
   -0.9983    2.8570   -1.8962 H   0  0  0  0  0
    8.1426   -2.1835    2.7838 H   0  0  0  0  0
    9.1695   -2.8841    1.5358 H   0  0  0  0  0
    7.5953   -2.2597    1.0540 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431236

>  <PubChem CID>
73349346

>  <Formula>
C28H30N4O3

>  <Molecular Weight>
470.573000

>  <IUPAC Name>
6-ethoxy-7-methoxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylquinazoline

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC(=CC=C5)OC)OC

>  <Isomeric SMILES>
CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC(=CC=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C28H30N4O3/c1-4-35-26-18-23-24(19-25(26)34-3)29-27(20-9-6-5-7-10-20)30-28(23)32-15-13-31(14-16-32)21-11-8-12-22(17-21)33-2/h5-12,17-19H,4,13-16H2,1-3H3

>  <InChI Key>
AESGFGNUDJVJQO-UHFFFAOYSA-N

