
 SCHEMBL2485844

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.2010    0.7880   -1.0834 C   0  0  0  0  0
    3.6578    0.4743   -0.8415 C   0  0  0  0  0
    4.5615    1.5422   -1.0048 C   0  0  0  0  0
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    5.5491   -0.9670   -0.3215 C   0  0  0  0  0
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    3.1861   -2.0222   -0.2833 C   0  0  0  0  0
    1.8699   -1.8753   -0.5882 N   0  0  0  0  0
    1.3081   -3.0724   -0.3970 C   0  0  0  0  0
    2.2500   -3.9469    0.0094 C   0  0  0  0  0
    3.4501   -3.3222    0.1422 N   0  0  0  0  0
    4.7202   -3.9321    0.6418 C   0  0  0  0  0
    5.2520   -3.1876    1.9067 C   0  0  0  0  0
    5.1362   -4.0292    3.1830 C   0  0  0  0  0
    5.8866   -5.2396    3.0926 O   0  0  0  0  0
    5.8384   -5.8771    1.8132 C   0  0  0  0  0
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    1.9574   -5.2551    0.2131 N   0  0  0  0  0
    0.6839   -5.6929   -0.0052 C   0  0  0  0  0
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   -1.0955   -2.5874   -0.9274 N   0  0  0  0  0
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   -1.0732   -1.1668   -0.6061 C   0  0  0  0  0
   -4.0347   -0.4865   -1.3089 C   0  0  0  0  0
    0.3556   -7.1366    0.1776 C   0  0  0  0  0
    1.6324   -2.0640    3.0981 Cl  0  0  0  0  0
    1.8130    0.1805   -1.9292 H   0  0  0  0  0
    2.0400    1.8485   -1.3678 H   0  0  0  0  0
    1.6190    0.6116   -0.1572 H   0  0  0  0  0
    4.2054    2.5278   -1.2808 H   0  0  0  0  0
    6.6029    2.1951   -0.9524 H   0  0  0  0  0
    7.4804   -0.0260   -0.3618 H   0  0  0  0  0
    6.0182   -1.8839   -0.0948 H   0  0  0  0  0
    5.4729   -3.8590   -0.1682 H   0  0  0  0  0
    4.7818   -2.1899    2.0315 H   0  0  0  0  0
    6.3482   -3.0343    1.7900 H   0  0  0  0  0
    5.5547   -3.4321    4.0214 H   0  0  0  0  0
    4.0737   -4.2452    3.4274 H   0  0  0  0  0
    6.7827   -5.6821    1.2611 H   0  0  0  0  0
    5.7558   -6.9717    1.9860 H   0  0  0  0  0
    4.5468   -6.0408    0.0291 H   0  0  0  0  0
    3.7703   -5.6775    1.6221 H   0  0  0  0  0
   -2.4973   -2.6137   -2.4859 H   0  0  0  0  0
   -2.2993   -4.1928   -1.6821 H   0  0  0  0  0
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    0.5688   -7.4385    1.2239 H   0  0  0  0  0
    0.9757   -7.7468   -0.5130 H   0  0  0  0  0
    0.8563   -1.0503    2.5861 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
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 11 19  1  0  0  0
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 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2485844

>  <PubChem CID>
67425691

>  <Formula>
C23H31ClN6O

>  <Molecular Weight>
442.992000

>  <IUPAC Name>
2-methyl-8-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1C2=NC3=C(N2C4CCOCC4)N=C(N=C3N5CCN(CC5)C)C.Cl

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=NC3=C(N2C4CCOCC4)N=C(N=C3N5CCN(CC5)C)C.Cl

>  <InChI Std. ID>
InChI=1S/C23H30N6O.ClH/c1-16-6-4-5-7-19(16)21-26-20-22(28-12-10-27(3)11-13-28)24-17(2)25-23(20)29(21)18-8-14-30-15-9-18;/h4-7,18H,8-15H2,1-3H3;1H

>  <InChI Key>
BTSFJHJCROCBRV-UHFFFAOYSA-N

