
 CHEMBL2431126

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.4171   -1.0083    1.1976 C   0  0  0  0  0
    2.6519   -0.7163    0.5512 O   0  0  0  0  0
    3.0107    0.6035    0.5182 C   0  0  0  0  0
    4.3830    0.8415    0.3978 C   0  0  0  0  0
    4.9111    2.1260    0.3583 C   0  0  0  0  0
    4.0340    3.2156    0.3985 C   0  0  0  0  0
    2.6410    2.9769    0.5092 C   0  0  0  0  0
    2.1339    1.6790    0.5685 C   0  0  0  0  0
    4.6381    4.4865    0.3526 C   0  0  0  0  0
    5.9748    4.6381    0.3226 N   0  0  0  0  0
    6.7200    3.5232    0.2996 C   0  0  0  0  0
    6.2372    2.2720    0.3021 N   0  0  0  0  0
    8.2624    3.6811    0.3371 C   0  0  0  0  0
    9.1229    2.8325   -0.6451 C   0  0  0  0  0
   10.1147    4.0106   -0.6842 C   0  0  0  0  0
    8.9243    4.9232   -0.3274 C   0  0  0  0  0
    3.8197    5.6423    0.3556 N   0  0  0  0  0
    3.3896    5.9876   -1.0244 C   0  0  0  0  0
    2.4150    7.1950   -1.0054 C   0  0  0  0  0
    3.0102    8.3505   -0.2842 N   0  0  0  0  0
    3.4738    7.9821    1.0747 C   0  0  0  0  0
    4.4786    6.8090    0.9969 C   0  0  0  0  0
    2.2770    9.5452   -0.4492 C   0  0  0  0  0
    2.3466   10.1512   -1.7232 C   0  0  0  0  0
    1.6889   11.3462   -2.0160 C   0  0  0  0  0
    0.9388   11.9738   -1.0333 C   0  0  0  0  0
    0.8456   11.4046    0.2369 C   0  0  0  0  0
    1.5034   10.1999    0.5432 C   0  0  0  0  0
    1.3955    9.5945    1.7708 O   0  0  0  0  0
    0.7150   10.2845    2.8086 C   0  0  0  0  0
    1.3333   -2.0959    1.2773 H   0  0  0  0  0
    0.5660   -0.6536    0.6080 H   0  0  0  0  0
    1.3949   -0.5943    2.2123 H   0  0  0  0  0
    5.0648   -0.0044    0.3569 H   0  0  0  0  0
    1.9531    3.8176    0.5653 H   0  0  0  0  0
    1.0601    1.5439    0.6428 H   0  0  0  0  0
    8.6245    3.5602    1.3708 H   0  0  0  0  0
    8.6432    2.6293   -1.6102 H   0  0  0  0  0
    9.5186    1.8964   -0.2421 H   0  0  0  0  0
   10.8857    3.9646    0.0936 H   0  0  0  0  0
   10.5907    4.2019   -1.6488 H   0  0  0  0  0
    9.1542    5.7536    0.3450 H   0  0  0  0  0
    8.3911    5.3109   -1.2036 H   0  0  0  0  0
    2.8791    5.1412   -1.4999 H   0  0  0  0  0
    4.2642    6.2392   -1.6398 H   0  0  0  0  0
    2.1775    7.4513   -2.0452 H   0  0  0  0  0
    1.4792    6.9005   -0.5115 H   0  0  0  0  0
    3.9672    8.8348    1.5546 H   0  0  0  0  0
    2.6332    7.6490    1.6936 H   0  0  0  0  0
    5.3619    7.1283    0.4275 H   0  0  0  0  0
    4.7936    6.5501    2.0154 H   0  0  0  0  0
    2.9544    9.6895   -2.4990 H   0  0  0  0  0
    1.7738   11.7849   -3.0062 H   0  0  0  0  0
    0.4251   12.9069   -1.2509 H   0  0  0  0  0
    0.2402   11.9266    0.9699 H   0  0  0  0  0
   -0.3486   10.3977    2.5753 H   0  0  0  0  0
    1.1836   11.2521    3.0172 H   0  0  0  0  0
    0.7908    9.6779    3.7167 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
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 19 20  1  0  0  0
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 19 47  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
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 29 30  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431126

>  <PubChem CID>
53245542

>  <Formula>
C24H28N4O2

>  <Molecular Weight>
404.514000

>  <IUPAC Name>
2-cyclobutyl-7-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5OC

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C24H28N4O2/c1-29-18-10-11-19-20(16-18)25-23(17-6-5-7-17)26-24(19)28-14-12-27(13-15-28)21-8-3-4-9-22(21)30-2/h3-4,8-11,16-17H,5-7,12-15H2,1-2H3

>  <InChI Key>
RLNMVERRIAKFHG-UHFFFAOYSA-N

