
 CHEMBL496147

 72 76  0  0  0  0  0  0  0  0999 V2000
    3.3023   -1.1630   -0.6160 C   0  0  0  0  0
    2.5381   -0.0112   -0.2755 O   0  0  0  0  0
    3.2375    1.1172    0.0624 C   0  0  0  0  0
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    6.0508    0.0833    2.0738 C   0  0  0  0  0
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    4.1434   -0.9176   -1.2736 H   0  0  0  0  0
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    1.5527    2.2035   -0.6508 H   0  0  0  0  0
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    5.1662    9.7058    1.8169 H   0  0  0  0  0
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    5.5793   10.4560   -1.7032 H   0  0  0  0  0
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    7.1967   12.0967   -0.6973 H   0  0  0  0  0
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    9.4184   10.7547   -0.0249 H   0  0  0  0  0
    8.7591    8.7631   -2.2512 H   0  0  0  0  0
    9.0886    8.3383   -0.6103 H   0  0  0  0  0
   11.4912   11.1547   -1.4336 H   0  0  0  0  0
   11.0297    9.7756   -2.4410 H   0  0  0  0  0
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    6.9763    0.6070    1.8147 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL496147

>  <PubChem CID>
44581123

>  <Formula>
C28H34ClN5O4

>  <Molecular Weight>
540.061000

>  <IUPAC Name>
4-chloro-N-[2-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-6,7-dimethoxyquinazolin-4-yl]benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C28H34ClN5O4/c1-37-24-14-22-23(15-25(24)38-2)30-28(32-26(22)31-27(36)19-5-7-20(29)8-6-19)33-12-9-21(10-13-33)34-11-3-4-18(16-34)17-35/h5-8,14-15,18,21,35H,3-4,9-13,16-17H2,1-2H3,(H,30,31,32,36)

>  <InChI Key>
BLJRQOVYUKOSPW-UHFFFAOYSA-N

