
 SCHEMBL2485239

 65 68  0  0  0  0  0  0  0  0999 V2000
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    1.8852   -0.3076   -1.1647 H   0  0  0  0  0
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    3.4841    4.3657    0.2823 H   0  0  0  0  0
    3.8487    2.6256    0.4109 H   0  0  0  0  0
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    4.5313    1.3560   -1.7968 H   0  0  0  0  0
    2.0937    2.6767   -3.1738 H   0  0  0  0  0
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    8.9843    6.1335   -5.4560 H   0  0  0  0  0
    8.7790    7.1349   -3.9975 H   0  0  0  0  0
    6.6266    7.9942   -4.9442 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2485239

>  <PubChem CID>
67425523

>  <Formula>
C24H32Cl2N6O

>  <Molecular Weight>
491.461000

>  <IUPAC Name>
8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-9-(oxan-4-ylmethyl)purine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1CCN(CC1)C2=NC(=NC3=C2N=C(N3CC4CCOCC4)C5=CC=CC=C5Cl)C.Cl

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=NC(=NC3=C2N=C(N3CC4CCOCC4)C5=CC=CC=C5Cl)C.Cl

>  <InChI Std. ID>
InChI=1S/C24H31ClN6O.ClH/c1-3-29-10-12-30(13-11-29)23-21-24(27-17(2)26-23)31(16-18-8-14-32-15-9-18)22(28-21)19-6-4-5-7-20(19)25;/h4-7,18H,3,8-16H2,1-2H3;1H

>  <InChI Key>
AGOHXRYBJHVPSH-UHFFFAOYSA-N

