
 CHEMBL2431127

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.4984    1.6871    0.4346 C   0  0  0  0  0
    2.7588    1.1341    0.0833 O   0  0  0  0  0
    3.8598    1.9571    0.1637 C   0  0  0  0  0
    3.8142    3.2658    0.6681 C   0  0  0  0  0
    4.9665    4.0515    0.7138 C   0  0  0  0  0
    6.1725    3.5384    0.2585 C   0  0  0  0  0
    6.2289    2.2386   -0.2475 C   0  0  0  0  0
    5.0857    1.4194   -0.3128 C   0  0  0  0  0
    5.1405    0.1023   -0.8293 N   0  0  0  0  0
    5.1153   -0.9229    0.2490 C   0  0  0  0  0
    5.0309   -2.3580   -0.3331 C   0  0  0  0  0
    6.1187   -2.5789   -1.3234 N   0  0  0  0  0
    5.9997   -1.5984   -2.4312 C   0  0  0  0  0
    6.1649   -0.1723   -1.8632 C   0  0  0  0  0
    6.1137   -3.9163   -1.7883 C   0  0  0  0  0
    5.4335   -4.2050   -2.9114 N   0  0  0  0  0
    5.4495   -5.4756   -3.3369 C   0  0  0  0  0
    6.0927   -6.4838   -2.7286 N   0  0  0  0  0
    6.7798   -6.1903   -1.6210 C   0  0  0  0  0
    7.4783   -7.2082   -0.9810 C   0  0  0  0  0
    8.2400   -6.9758    0.1673 C   0  0  0  0  0
    8.3146   -5.6948    0.6960 C   0  0  0  0  0
    7.6195   -4.6603    0.0740 C   0  0  0  0  0
    6.8378   -4.8987   -1.0853 C   0  0  0  0  0
    4.6956   -5.8147   -4.6517 C   0  0  0  0  0
    3.7486   -4.7631   -5.3019 C   0  0  0  0  0
    4.1962   -5.3083   -6.6722 C   0  0  0  0  0
    5.4988   -5.7598   -5.9839 C   0  0  0  0  0
    0.7380    0.9170    0.2751 H   0  0  0  0  0
    1.2465    2.5402   -0.2042 H   0  0  0  0  0
    1.4712    1.9631    1.4940 H   0  0  0  0  0
    2.8927    3.7072    1.0331 H   0  0  0  0  0
    4.9190    5.0651    1.1050 H   0  0  0  0  0
    7.0735    4.1418    0.2995 H   0  0  0  0  0
    7.1960    1.8721   -0.5737 H   0  0  0  0  0
    4.2591   -0.7768    0.9177 H   0  0  0  0  0
    6.0285   -0.8357    0.8524 H   0  0  0  0  0
    5.1075   -3.0711    0.4964 H   0  0  0  0  0
    4.0508   -2.5008   -0.8089 H   0  0  0  0  0
    6.7870   -1.7716   -3.1753 H   0  0  0  0  0
    5.0243   -1.6780   -2.9300 H   0  0  0  0  0
    7.1733   -0.0930   -1.4397 H   0  0  0  0  0
    6.0703    0.5469   -2.6850 H   0  0  0  0  0
    7.4350   -8.2134   -1.3949 H   0  0  0  0  0
    8.7785   -7.7950    0.6364 H   0  0  0  0  0
    8.9134   -5.4981    1.5815 H   0  0  0  0  0
    7.6928   -3.6532    0.4792 H   0  0  0  0  0
    4.1744   -6.7810   -4.5534 H   0  0  0  0  0
    4.0321   -3.7167   -5.1401 H   0  0  0  0  0
    2.6857   -4.8795   -5.0741 H   0  0  0  0  0
    3.5810   -6.1368   -7.0410 H   0  0  0  0  0
    4.3098   -4.5660   -7.4659 H   0  0  0  0  0
    5.9089   -6.7121   -6.3308 H   0  0  0  0  0
    6.2923   -5.0030   -6.0040 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  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 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
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 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431127

>  <PubChem CID>
53245626

>  <Formula>
C23H26N4O

>  <Molecular Weight>
374.488000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5CCC5

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5CCC5

>  <InChI Std. ID>
InChI=1S/C23H26N4O/c1-28-21-12-5-4-11-20(21)26-13-15-27(16-14-26)23-18-9-2-3-10-19(18)24-22(25-23)17-7-6-8-17/h2-5,9-12,17H,6-8,13-16H2,1H3

>  <InChI Key>
HOHUZHPCXFCPMJ-UHFFFAOYSA-N

