
 CHEMBL2431113

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.1193   -2.1057    1.1894 C   0  0  0  0  0
    5.0751   -1.1550    0.6955 C   0  0  0  0  0
    3.8022   -1.5721    0.7054 N   0  0  0  0  0
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    0.7742    1.0438   -0.4586 C   0  0  0  0  0
    2.1067    1.4697   -0.4691 C   0  0  0  0  0
    3.1658    0.6039   -0.0882 C   0  0  0  0  0
    4.5294    0.9518   -0.0413 C   0  0  0  0  0
    5.4750    0.0750    0.3455 N   0  0  0  0  0
    4.9236    2.2837   -0.3122 N   0  0  0  0  0
    5.2166    2.5144   -1.7492 C   0  0  0  0  0
    5.5711    4.0119   -2.0001 C   0  0  0  0  0
    6.6531    4.4738   -1.0921 N   0  0  0  0  0
    6.3581    4.1826    0.3297 C   0  0  0  0  0
    6.0932    2.6776    0.5177 C   0  0  0  0  0
    7.1202    5.7706   -1.3997 C   0  0  0  0  0
    8.0064    5.8794   -2.4901 C   0  0  0  0  0
    8.5700    7.1013   -2.8665 C   0  0  0  0  0
    8.2502    8.2545   -2.1649 C   0  0  0  0  0
    7.3659    8.1869   -1.0892 C   0  0  0  0  0
    6.8102    6.9584   -0.6943 C   0  0  0  0  0
    5.8791    6.9066    0.3143 O   0  0  0  0  0
    6.1488    7.7403    1.4372 C   0  0  0  0  0
   -0.2578    1.8529   -0.8507 O   0  0  0  0  0
    0.0220    2.7195   -1.9452 C   0  0  0  0  0
   -0.7513   -0.8264    0.0929 O   0  0  0  0  0
   -1.8198    0.0257    0.4924 C   0  0  0  0  0
    7.1065   -1.8355    0.8003 H   0  0  0  0  0
    5.8908   -3.1264    0.8692 H   0  0  0  0  0
    6.1541   -2.0769    2.2821 H   0  0  0  0  0
    1.3050   -2.1045    0.6982 H   0  0  0  0  0
    2.3546    2.4890   -0.7518 H   0  0  0  0  0
    4.3504    2.2539   -2.3693 H   0  0  0  0  0
    6.0593    1.8861   -2.0689 H   0  0  0  0  0
    5.8693    4.1192   -3.0504 H   0  0  0  0  0
    4.6735    4.6256   -1.8413 H   0  0  0  0  0
    7.2034    4.4758    0.9622 H   0  0  0  0  0
    5.4553    4.7062    0.6618 H   0  0  0  0  0
    6.9916    2.1136    0.2313 H   0  0  0  0  0
    5.8855    2.4917    1.5791 H   0  0  0  0  0
    8.2847    4.9832   -3.0406 H   0  0  0  0  0
    9.2593    7.1456   -3.7055 H   0  0  0  0  0
    8.6785    9.2109   -2.4566 H   0  0  0  0  0
    7.1010    9.1097   -0.5827 H   0  0  0  0  0
    7.2100    7.7356    1.7087 H   0  0  0  0  0
    5.5859    7.3431    2.2876 H   0  0  0  0  0
    5.7952    8.7592    1.2517 H   0  0  0  0  0
   -0.9347    3.0712   -2.3435 H   0  0  0  0  0
    0.5482    2.1974   -2.7531 H   0  0  0  0  0
    0.5854    3.5966   -1.6122 H   0  0  0  0  0
   -2.6118   -0.6100    0.9007 H   0  0  0  0  0
   -2.2408    0.5481   -0.3710 H   0  0  0  0  0
   -1.5205    0.7256    1.2796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
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 10 12  1  0  0  0
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 12 13  1  0  0  0
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 15 16  1  0  0  0
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 16 39  1  0  0  0
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 17 42  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431113

>  <PubChem CID>
52914826

>  <Formula>
C22H26N4O3

>  <Molecular Weight>
394.475000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

>  <Isomeric SMILES>
CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H26N4O3/c1-15-23-17-14-21(29-4)20(28-3)13-16(17)22(24-15)26-11-9-25(10-12-26)18-7-5-6-8-19(18)27-2/h5-8,13-14H,9-12H2,1-4H3

>  <InChI Key>
CCQPDXZIANCXGP-UHFFFAOYSA-N

