
 CHEMBL495737

 76 80  0  0  0  0  0  0  0  0999 V2000
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    9.2895    8.4412   -1.3104 H   0  0  0  0  0
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    1.5328    5.5664   -2.8564 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL495737

>  <PubChem CID>
44581103

>  <Formula>
C29H38ClN5O3

>  <Molecular Weight>
540.105000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC(C4)CO)NCCC5=CC=C(C=C5)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC(C4)CO)NCCC5=CC=C(C=C5)Cl)OC

>  <InChI Std. ID>
InChI=1S/C29H38ClN5O3/c1-37-26-16-24-25(17-27(26)38-2)32-29(33-28(24)31-12-9-20-5-7-22(30)8-6-20)34-14-10-23(11-15-34)35-13-3-4-21(18-35)19-36/h5-8,16-17,21,23,36H,3-4,9-15,18-19H2,1-2H3,(H,31,32,33)

>  <InChI Key>
PTAGCXBAEBBEDM-UHFFFAOYSA-N

