
 CHEMBL496787

 68 72  0  0  0  0  0  0  0  0999 V2000
    3.5517   -1.3070    1.7061 C   0  0  0  0  0
    2.8174   -0.2884    1.0324 O   0  0  0  0  0
    3.4349    0.9265    0.8852 C   0  0  0  0  0
    4.8020    1.1646    0.6900 C   0  0  0  0  0
    5.2327    2.4890    0.5464 C   0  0  0  0  0
    4.3628    3.5674    0.5859 C   0  0  0  0  0
    3.0010    3.3420    0.7284 C   0  0  0  0  0
    2.5417    2.0082    0.8769 C   0  0  0  0  0
    2.2158    4.5057    0.7307 C   0  0  0  0  0
    2.7589    5.7393    0.6474 N   0  0  0  0  0
    4.0864    5.8542    0.5137 C   0  0  0  0  0
    4.8898    4.7840    0.4763 N   0  0  0  0  0
    4.6784    7.1242    0.4296 N   0  0  0  0  0
    3.7582    8.1767   -0.0071 C   0  0  0  0  0
    4.4410    9.5463    0.0865 C   0  0  0  0  0
    5.7700    9.6174   -0.7063 C   0  0  0  0  0
    6.6479    8.4867   -0.1176 C   0  0  0  0  0
    5.9826    7.1167   -0.2429 C   0  0  0  0  0
    5.6165    9.5097   -2.1806 N   0  0  0  0  0
    4.6812   10.4855   -2.7924 C   0  0  0  0  0
    5.2555   11.8983   -3.0064 C   0  0  0  0  0
    6.4685   11.8647   -3.7702 O   0  0  0  0  0
    7.4440   11.0315   -3.1107 C   0  0  0  0  0
    6.8942    9.5982   -2.9369 C   0  0  0  0  0
    8.7086   11.0209   -3.9777 C   0  0  0  0  0
    9.1906   12.3526   -4.1592 O   0  0  0  0  0
    0.7991    4.3791    0.7534 N   0  0  0  0  0
   -0.1295    5.3370    1.2021 C   0  0  0  0  0
   -1.4075    5.4053    0.6246 C   0  0  0  0  0
   -2.3755    6.2847    1.1205 C   0  0  0  0  0
   -2.0836    7.0863    2.2206 C   0  0  0  0  0
   -0.8311    7.0192    2.8234 C   0  0  0  0  0
    0.1372    6.1483    2.3148 C   0  0  0  0  0
   -3.2795    8.1520    2.8473 Cl  0  0  0  0  0
    5.6532    0.0945    0.6366 O   0  0  0  0  0
    7.0227    0.3386    0.3347 C   0  0  0  0  0
    2.8488   -2.1111    1.9504 H   0  0  0  0  0
    3.9806   -0.9441    2.6452 H   0  0  0  0  0
    4.3116   -1.7493    1.0575 H   0  0  0  0  0
    6.2822    2.7272    0.3994 H   0  0  0  0  0
    1.4820    1.8125    1.0256 H   0  0  0  0  0
    2.8733    8.2123    0.6399 H   0  0  0  0  0
    3.4190    7.9901   -1.0332 H   0  0  0  0  0
    3.7424   10.3339   -0.2107 H   0  0  0  0  0
    4.6625    9.7479    1.1447 H   0  0  0  0  0
    6.2460   10.5764   -0.4664 H   0  0  0  0  0
    7.6446    8.4570   -0.5640 H   0  0  0  0  0
    6.8215    8.6959    0.9489 H   0  0  0  0  0
    5.8664    6.8400   -1.3009 H   0  0  0  0  0
    6.6630    6.3896    0.2171 H   0  0  0  0  0
    3.7330   10.5482   -2.2533 H   0  0  0  0  0
    4.4157   10.0831   -3.7791 H   0  0  0  0  0
    4.5373   12.5014   -3.5722 H   0  0  0  0  0
    5.4421   12.4104   -2.0560 H   0  0  0  0  0
    7.6817   11.4952   -2.1452 H   0  0  0  0  0
    6.6899    9.1860   -3.9345 H   0  0  0  0  0
    7.6663    8.9485   -2.5198 H   0  0  0  0  0
    8.5061   10.6102   -4.9723 H   0  0  0  0  0
    9.5028   10.4332   -3.5082 H   0  0  0  0  0
    8.4170   12.8659   -4.4631 H   0  0  0  0  0
    0.5084    3.9204   -0.1081 H   0  0  0  0  0
   -1.6621    4.7749   -0.2248 H   0  0  0  0  0
   -3.3553    6.3301    0.6522 H   0  0  0  0  0
   -0.6011    7.6272    3.6933 H   0  0  0  0  0
    1.1041    6.0903    2.8105 H   0  0  0  0  0
    7.5582   -0.6130    0.4181 H   0  0  0  0  0
    7.4795    1.0285    1.0519 H   0  0  0  0  0
    7.1357    0.6998   -0.6923 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 35  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 18  1  0  0  0
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 14 43  1  0  0  0
 15 16  1  0  0  0
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 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
 35 36  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL496787

>  <PubChem CID>
44581068

>  <Formula>
C26H32ClN5O4

>  <Molecular Weight>
514.023000

>  <IUPAC Name>
[4-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]morpholin-2-yl]methanol

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCOC(C4)CO)NC5=CC=C(C=C5)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCOC(C4)CO)NC5=CC=C(C=C5)Cl)OC

>  <InChI Std. ID>
InChI=1S/C26H32ClN5O4/c1-34-23-13-21-22(14-24(23)35-2)29-26(30-25(21)28-18-5-3-17(27)4-6-18)31-9-7-19(8-10-31)32-11-12-36-20(15-32)16-33/h3-6,13-14,19-20,33H,7-12,15-16H2,1-2H3,(H,28,29,30)

>  <InChI Key>
JHZGCUVRJZBRDR-UHFFFAOYSA-N

