
 CHEMBL2431133

 62 66  0  0  0  0  0  0  0  0999 V2000
    3.6130    2.0072   -5.1525 C   0  0  0  0  0
    4.1221    1.5082   -3.9226 O   0  0  0  0  0
    3.3282    1.6920   -2.8122 C   0  0  0  0  0
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    4.5234   -0.2078   -1.7924 N   0  0  0  0  0
    4.0937   -1.3160   -2.6873 C   0  0  0  0  0
    5.2211   -2.3644   -2.8787 C   0  0  0  0  0
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    7.9280   -3.6184   -1.7678 N   0  0  0  0  0
    8.7831   -4.6532   -1.8291 C   0  0  0  0  0
    8.4232   -5.9472   -1.8110 N   0  0  0  0  0
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    6.7289   -7.5570   -1.7397 C   0  0  0  0  0
    5.3822   -7.9342   -1.6883 C   0  0  0  0  0
    4.3948   -6.9429   -1.6361 C   0  0  0  0  0
    4.7753   -5.6018   -1.6166 C   0  0  0  0  0
    6.1401   -5.2286   -1.6939 C   0  0  0  0  0
    3.0902   -7.3602   -1.5711 O   0  0  0  0  0
    2.1433   -6.5088   -2.2051 C   0  0  0  0  0
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    5.8359  -10.2166   -2.1778 C   0  0  0  0  0
   10.2190   -4.3522   -1.9483 C   0  0  0  0  0
   10.6704   -3.1700   -2.5638 C   0  0  0  0  0
   12.0351   -2.8991   -2.7054 C   0  0  0  0  0
   12.9786   -3.8009   -2.2209 C   0  0  0  0  0
   12.5601   -4.9725   -1.5969 C   0  0  0  0  0
   11.1950   -5.2460   -1.4672 C   0  0  0  0  0
    3.7297    3.0941   -5.2096 H   0  0  0  0  0
    2.5689    1.7135   -5.3074 H   0  0  0  0  0
    4.2032    1.5660   -5.9615 H   0  0  0  0  0
    2.2234    3.4242   -3.5318 H   0  0  0  0  0
    0.8804    3.6802   -1.5031 H   0  0  0  0  0
    1.2149    2.1464    0.4154 H   0  0  0  0  0
    2.8742    0.3708    0.3048 H   0  0  0  0  0
    3.8067   -0.9485   -3.6785 H   0  0  0  0  0
    3.2167   -1.8123   -2.2507 H   0  0  0  0  0
    4.8236   -3.1946   -3.4749 H   0  0  0  0  0
    6.0501   -1.9135   -3.4412 H   0  0  0  0  0
    6.6236   -2.0562    0.1906 H   0  0  0  0  0
    7.0631   -1.2117   -1.3151 H   0  0  0  0  0
    4.3484   -1.1791    0.0956 H   0  0  0  0  0
    5.5232    0.1614    0.0458 H   0  0  0  0  0
    7.5174   -8.3036   -1.7561 H   0  0  0  0  0
    4.0284   -4.8189   -1.5208 H   0  0  0  0  0
    1.2226   -7.0826   -2.3499 H   0  0  0  0  0
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    6.1602   -9.9615   -3.1927 H   0  0  0  0  0
    9.9487   -2.4536   -2.9540 H   0  0  0  0  0
   12.3570   -1.9850   -3.1974 H   0  0  0  0  0
   14.0392   -3.5911   -2.3303 H   0  0  0  0  0
   13.2924   -5.6780   -1.2129 H   0  0  0  0  0
   10.8887   -6.1697   -0.9788 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  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 42  1  0  0  0
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 11 12  1  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
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 33 34  2  0  0  0
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 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431133

>  <PubChem CID>
4679731

>  <Formula>
C27H28N4O3

>  <Molecular Weight>
456.546000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H28N4O3/c1-32-23-12-8-7-11-22(23)30-13-15-31(16-14-30)27-20-17-24(33-2)25(34-3)18-21(20)28-26(29-27)19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3

>  <InChI Key>
LAKZIVWNOULFMV-UHFFFAOYSA-N

