
 CHEMBL2431238

 69 73  0  0  0  0  0  0  0  0999 V2000
    0.8737    0.5852   -0.0092 C   0  0  0  0  0
    2.1054    1.4190    0.2908 C   0  0  0  0  0
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    6.8332    0.6704    0.4320 C   0  0  0  0  0
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    6.0460    2.9340    0.5727 C   0  0  0  0  0
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    7.6889    4.6909    0.5917 N   0  0  0  0  0
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   11.0689    3.3111    0.9529 C   0  0  0  0  0
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    5.3880    5.2820    0.7003 N   0  0  0  0  0
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    3.7565    6.6878   -0.5689 C   0  0  0  0  0
    4.1507    7.8681    0.2435 N   0  0  0  0  0
    4.6762    7.4883    1.5763 C   0  0  0  0  0
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    1.3977   11.1081    0.0731 C   0  0  0  0  0
    1.5465   10.3651    1.2387 C   0  0  0  0  0
    2.4450    9.2966    1.2928 C   0  0  0  0  0
    0.4956   12.1322    0.1633 O   0  0  0  0  0
    0.3886   13.0026   -0.9556 C   0  0  0  0  0
    3.8525    9.3318   -2.0758 O   0  0  0  0  0
    3.7879   10.1252   -3.2520 C   0  0  0  0  0
    5.2176   -1.1594    0.4155 O   0  0  0  0  0
    6.1126   -1.9873   -0.3182 C   0  0  0  0  0
    0.0195    1.2266   -0.2439 H   0  0  0  0  0
    0.6169   -0.0481    0.8460 H   0  0  0  0  0
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    1.9165    2.0441    1.1708 H   0  0  0  0  0
    2.3179    2.0510   -0.5798 H   0  0  0  0  0
    7.6807   -0.0071    0.3961 H   0  0  0  0  0
    3.9132    3.1599    0.7484 H   0  0  0  0  0
   10.8231    2.3220    1.3369 H   0  0  0  0  0
   13.1810    3.0328    1.2853 H   0  0  0  0  0
   13.7934    5.2750    0.4141 H   0  0  0  0  0
   12.0195    6.8112   -0.3953 H   0  0  0  0  0
    9.6537    6.1216   -0.3348 H   0  0  0  0  0
    4.5520    4.7793   -1.2021 H   0  0  0  0  0
    5.7415    6.0951   -1.2397 H   0  0  0  0  0
    3.4734    6.9651   -1.5895 H   0  0  0  0  0
    2.8850    6.2067   -0.1052 H   0  0  0  0  0
    5.0404    8.3761    2.1068 H   0  0  0  0  0
    3.8866    7.0178    2.1761 H   0  0  0  0  0
    6.6731    6.9849    0.9102 H   0  0  0  0  0
    6.1881    6.2097    2.4400 H   0  0  0  0  0
    2.0279   11.3358   -1.9620 H   0  0  0  0  0
    0.9623   10.6197    2.1197 H   0  0  0  0  0
    2.5097    8.7506    2.2282 H   0  0  0  0  0
   -0.3153   13.7985   -0.6937 H   0  0  0  0  0
   -0.0141   12.4739   -1.8255 H   0  0  0  0  0
    1.3500   13.4729   -1.1877 H   0  0  0  0  0
    4.5054    9.7183   -3.9709 H   0  0  0  0  0
    4.0747   11.1623   -3.0487 H   0  0  0  0  0
    2.7947   10.0701   -3.7100 H   0  0  0  0  0
    5.6704   -2.9867   -0.3753 H   0  0  0  0  0
    7.0766   -2.0881    0.1897 H   0  0  0  0  0
    6.2429   -1.6180   -1.3412 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  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 36  1  0  0  0
  6  7  2  0  0  0
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  7 13  1  0  0  0
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 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431238

>  <PubChem CID>
73350917

>  <Formula>
C29H32N4O4

>  <Molecular Weight>
500.599000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C29H32N4O4/c1-5-37-27-18-22-23(19-26(27)36-4)30-28(20-9-7-6-8-10-20)31-29(22)33-15-13-32(14-16-33)24-12-11-21(34-2)17-25(24)35-3/h6-12,17-19H,5,13-16H2,1-4H3

>  <InChI Key>
RTXGYGGKOVHPAV-UHFFFAOYSA-N

