
 CHEMBL2431237

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.9348    0.5069    0.1485 C   0  0  0  0  0
    2.1481    1.3847    0.3962 C   0  0  0  0  0
    3.2369    0.5385    0.7593 O   0  0  0  0  0
    4.4937    1.0829    0.7064 C   0  0  0  0  0
    5.5692    0.1853    0.6791 C   0  0  0  0  0
    6.8779    0.6788    0.6156 C   0  0  0  0  0
    7.1502    2.0412    0.6042 C   0  0  0  0  0
    6.0843    2.9422    0.6442 C   0  0  0  0  0
    4.7562    2.4525    0.7147 C   0  0  0  0  0
    6.4382    4.3042    0.6343 C   0  0  0  0  0
    7.7199    4.7042    0.5956 N   0  0  0  0  0
    8.6677    3.7553    0.5779 C   0  0  0  0  0
    8.4266    2.4335    0.5737 N   0  0  0  0  0
   10.0717    4.2012    0.6157 C   0  0  0  0  0
   10.4447    5.4857    0.1750 C   0  0  0  0  0
   11.7717    5.9215    0.2397 C   0  0  0  0  0
   12.7555    5.0825    0.7547 C   0  0  0  0  0
   12.4161    3.8063    1.1949 C   0  0  0  0  0
   11.0898    3.3701    1.1197 C   0  0  0  0  0
    5.4229    5.2915    0.6900 N   0  0  0  0  0
    4.9400    5.6225   -0.6719 C   0  0  0  0  0
    3.7599    6.6238   -0.5941 C   0  0  0  0  0
    4.1131    7.8428    0.1881 N   0  0  0  0  0
    4.7146    7.5196    1.5093 C   0  0  0  0  0
    5.8849    6.5231    1.3748 C   0  0  0  0  0
    3.1407    8.8612    0.1551 C   0  0  0  0  0
    2.6667    9.5125    1.3039 C   0  0  0  0  0
    1.7017   10.5267    1.2331 C   0  0  0  0  0
    1.1818   10.9323    0.0081 C   0  0  0  0  0
    1.6563   10.3282   -1.1499 C   0  0  0  0  0
    2.6270    9.3166   -1.0714 C   0  0  0  0  0
    0.2414   11.9205    0.0798 O   0  0  0  0  0
   -0.3886   12.2939   -1.1386 C   0  0  0  0  0
    5.2521   -1.1504    0.6819 O   0  0  0  0  0
    6.2748   -2.0498    1.0906 C   0  0  0  0  0
    0.0741    1.1090   -0.1558 H   0  0  0  0  0
    0.6728   -0.0550    1.0509 H   0  0  0  0  0
    1.1466   -0.2284   -0.6352 H   0  0  0  0  0
    1.9322    2.0823    1.2132 H   0  0  0  0  0
    2.3718    1.9410   -0.5218 H   0  0  0  0  0
    7.7264    0.0042    0.5649 H   0  0  0  0  0
    3.9472    3.1713    0.7958 H   0  0  0  0  0
    9.6904    6.1610   -0.2261 H   0  0  0  0  0
   12.0320    6.9180   -0.1078 H   0  0  0  0  0
   13.7858    5.4232    0.8146 H   0  0  0  0  0
   13.1798    3.1489    1.6021 H   0  0  0  0  0
   10.8460    2.3707    1.4774 H   0  0  0  0  0
    4.5928    4.7229   -1.1945 H   0  0  0  0  0
    5.7514    6.0630   -1.2677 H   0  0  0  0  0
    3.4816    6.8678   -1.6242 H   0  0  0  0  0
    2.8997    6.1319   -0.1211 H   0  0  0  0  0
    5.1102    8.4281    1.9790 H   0  0  0  0  0
    3.9510    7.0836    2.1668 H   0  0  0  0  0
    6.6972    7.0074    0.8157 H   0  0  0  0  0
    6.2526    6.2806    2.3798 H   0  0  0  0  0
    3.0188    9.2445    2.2947 H   0  0  0  0  0
    1.3545   10.9993    2.1486 H   0  0  0  0  0
    1.3090   10.6232   -2.1338 H   0  0  0  0  0
    3.0004    8.9077   -2.0062 H   0  0  0  0  0
   -1.1441   13.0505   -0.9058 H   0  0  0  0  0
   -0.9014   11.4415   -1.5968 H   0  0  0  0  0
    0.3302   12.7428   -1.8318 H   0  0  0  0  0
    5.8167   -3.0331    1.2347 H   0  0  0  0  0
    6.7186   -1.7463    2.0451 H   0  0  0  0  0
    7.0392   -2.1502    0.3138 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
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 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
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 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 57  1  0  0  0
 29 30  1  0  0  0
 29 32  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>
CHEMBL2431237

>  <PubChem CID>
73355398

>  <Formula>
C28H30N4O3

>  <Molecular Weight>
470.573000

>  <IUPAC Name>
6-ethoxy-7-methoxy-4-[4-(4-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=C(C=C5)OC)OC

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

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

>  <InChI Key>
DJMMEPKHPYUUFQ-UHFFFAOYSA-N

