
 CHEMBL455133

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.4082   -1.7546   -2.8193 C   0  0  0  0  0
    0.7059   -2.2344   -2.0046 N   0  0  0  0  0
    1.7834   -2.8093   -2.8388 C   0  0  0  0  0
    2.5891   -1.7910   -3.6775 C   0  0  0  0  0
    3.0768   -0.6842   -2.8444 N   0  0  0  0  0
    2.0851   -0.0743   -1.9467 C   0  0  0  0  0
    1.2841   -1.1520   -1.1780 C   0  0  0  0  0
    3.8532    0.2517   -3.5346 C   0  0  0  0  0
    4.0864    1.4404   -2.9629 N   0  0  0  0  0
    4.8448    2.3278   -3.6118 C   0  0  0  0  0
    5.0777    3.5651   -3.0213 C   0  0  0  0  0
    5.8531    4.5489   -3.6418 C   0  0  0  0  0
    6.4104    4.3004   -4.8881 C   0  0  0  0  0
    6.1881    3.0693   -5.5001 C   0  0  0  0  0
    5.4079    2.0695   -4.8622 C   0  0  0  0  0
    5.1240    0.8023   -5.3889 C   0  0  0  0  0
    4.3544   -0.0821   -4.7321 N   0  0  0  0  0
    5.6062    0.4586   -6.6688 N   0  0  0  0  0
    5.2796   -0.8961   -7.1071 C   0  0  0  0  0
    5.8106   -1.2020   -8.4678 C   0  0  0  0  0
    5.2125   -1.5048   -9.6738 C   0  0  0  0  0
    6.2614   -1.6817  -10.6073 C   0  0  0  0  0
    7.4305   -1.4735   -9.9144 C   0  0  0  0  0
    7.1690   -1.1828   -8.6140 O   0  0  0  0  0
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    2.4784   -3.3332   -2.1688 H   0  0  0  0  0
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    1.9611   -1.4088   -4.4925 H   0  0  0  0  0
    2.5754    0.5602   -1.1976 H   0  0  0  0  0
    1.3929    0.5559   -2.5202 H   0  0  0  0  0
    1.9534   -1.6194   -0.4432 H   0  0  0  0  0
    0.4944   -0.6694   -0.5890 H   0  0  0  0  0
    4.6396    3.7709   -2.0470 H   0  0  0  0  0
    6.0119    5.5053   -3.1502 H   0  0  0  0  0
    7.0099    5.0592   -5.3841 H   0  0  0  0  0
    6.6141    2.8883   -6.4843 H   0  0  0  0  0
    6.6118    0.6020   -6.7070 H   0  0  0  0  0
    4.1902   -1.0305   -7.1295 H   0  0  0  0  0
    5.6956   -1.6342   -6.4088 H   0  0  0  0  0
    4.1496   -1.5820   -9.8538 H   0  0  0  0  0
    6.1771   -1.9259  -11.6567 H   0  0  0  0  0
    8.4764   -1.4919  -10.1875 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 20 21  2  0  0  0
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 23 24  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL455133

>  <PubChem CID>
805994

>  <Formula>
C18H21N5O

>  <Molecular Weight>
323.400000

>  <IUPAC Name>
N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=CO4

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C18H21N5O/c1-22-8-10-23(11-9-22)18-20-16-7-3-2-6-15(16)17(21-18)19-13-14-5-4-12-24-14/h2-7,12H,8-11,13H2,1H3,(H,19,20,21)

>  <InChI Key>
AKLTUAUOGNRRLK-UHFFFAOYSA-N

