
 CHEMBL496356

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.4273   -0.4677    0.5466 C   0  0  0  0  0
    2.7393   -0.2568    0.0288 O   0  0  0  0  0
    3.2634    0.9916    0.2298 C   0  0  0  0  0
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    5.5917    0.1793    0.6034 O   0  0  0  0  0
    5.1986   -1.1848    0.5745 C   0  0  0  0  0
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    0.6713   -0.0135   -0.1010 H   0  0  0  0  0
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    6.6954    6.4332    1.3612 H   0  0  0  0  0
    5.6672    6.6074    2.7950 H   0  0  0  0  0
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    6.9215    8.8142    1.0853 H   0  0  0  0  0
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    4.8614    9.8499    0.5755 H   0  0  0  0  0
    3.1998    7.8783    2.2294 H   0  0  0  0  0
    3.0143    8.2858    0.5131 H   0  0  0  0  0
    6.6911    8.0318    4.6298 H   0  0  0  0  0
    5.4812    8.3414    5.8228 H   0  0  0  0  0
    7.4585    9.7282    6.2521 H   0  0  0  0  0
    7.3649   10.4513    4.6502 H   0  0  0  0  0
    5.3578   10.7233    6.9372 H   0  0  0  0  0
    6.3770   11.9902    6.2575 H   0  0  0  0  0
    5.1715   11.9307    4.1428 H   0  0  0  0  0
    3.5082    9.6412    5.3320 H   0  0  0  0  0
    3.2439   10.3452    3.7764 H   0  0  0  0  0
    3.1336   11.8946    6.4380 H   0  0  0  0  0
    2.8784   12.5715    4.8238 H   0  0  0  0  0
    4.7010   13.4250    6.8089 H   0  0  0  0  0
    0.7644    4.2460   -0.9786 H   0  0  0  0  0
    0.8949    6.0975    2.2102 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
  4  5  1  0  0  0
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 32 33  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL496356

>  <PubChem CID>
25212379

>  <Formula>
C27H34ClN5O3

>  <Molecular Weight>
512.051000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C27H34ClN5O3/c1-35-24-14-22-23(15-25(24)36-2)30-27(31-26(22)29-20-7-5-19(28)6-8-20)32-12-9-21(10-13-32)33-11-3-4-18(16-33)17-34/h5-8,14-15,18,21,34H,3-4,9-13,16-17H2,1-2H3,(H,29,30,31)

>  <InChI Key>
MMYMTFWMJSXBLE-UHFFFAOYSA-N

