
 CHEMBL496151

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.7454   -0.6712    0.2932 C   0  0  0  0  0
    2.9112   -0.2763    1.0126 O   0  0  0  0  0
    3.3697    0.9870    0.7547 C   0  0  0  0  0
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    2.7895    5.8020    0.7740 N   0  0  0  0  0
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    5.5770    9.1567    3.6790 N   0  0  0  0  0
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    4.5619   12.2601    5.5643 O   0  0  0  0  0
    0.8242    4.4634    0.8301 N   0  0  0  0  0
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    0.2616    6.2523    2.4217 C   0  0  0  0  0
   -3.0993    8.2964    3.1132 Cl  0  0  0  0  0
    5.7408    0.2700    0.6385 O   0  0  0  0  0
    5.4204   -1.0019    0.0906 C   0  0  0  0  0
    1.9763   -0.7768   -0.7714 H   0  0  0  0  0
    0.8978    0.0033    0.4357 H   0  0  0  0  0
    1.4413   -1.6507    0.6750 H   0  0  0  0  0
    6.2998    2.6922    0.5062 H   0  0  0  0  0
    1.4522    1.9529    0.9606 H   0  0  0  0  0
    6.7087    6.5792    0.7052 H   0  0  0  0  0
    6.0480    6.7011    2.3472 H   0  0  0  0  0
    7.6581    8.5303    1.8482 H   0  0  0  0  0
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    6.1890   10.5320    2.1797 H   0  0  0  0  0
    3.6983   10.2800    1.9112 H   0  0  0  0  0
    4.5888    9.9237    0.4571 H   0  0  0  0  0
    3.4699    7.8533    2.4141 H   0  0  0  0  0
    2.8566    8.2723    0.8017 H   0  0  0  0  0
    7.4844    8.2233    3.9191 H   0  0  0  0  0
    6.6032    8.4949    5.3807 H   0  0  0  0  0
    8.5100   10.0330    5.2598 H   0  0  0  0  0
    7.9629   10.6799    3.7190 H   0  0  0  0  0
    6.6088   10.9414    6.4451 H   0  0  0  0  0
    7.2776   12.2344    5.4770 H   0  0  0  0  0
    5.5300   12.0112    3.7942 H   0  0  0  0  0
    4.4822    9.6246    5.4073 H   0  0  0  0  0
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    1.2565    6.2014    2.8601 H   0  0  0  0  0
    6.3619   -1.4884   -0.1840 H   0  0  0  0  0
    4.8161   -0.9189   -0.8194 H   0  0  0  0  0
    4.9353   -1.6355    0.8390 H   0  0  0  0  0
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  1 36  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL496151

>  <PubChem CID>
44581042

>  <Formula>
C26H32ClN5O3

>  <Molecular Weight>
498.024000

>  <IUPAC Name>
1-[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]piperidin-3-ol

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC(C4)O)NC5=CC=C(C=C5)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC(C4)O)NC5=CC=C(C=C5)Cl)OC

>  <InChI Std. ID>
InChI=1S/C26H32ClN5O3/c1-34-23-14-21-22(15-24(23)35-2)29-26(30-25(21)28-18-7-5-17(27)6-8-18)31-12-9-19(10-13-31)32-11-3-4-20(33)16-32/h5-8,14-15,19-20,33H,3-4,9-13,16H2,1-2H3,(H,28,29,30)

>  <InChI Key>
AUZUCMHFUOGOFB-UHFFFAOYSA-N

