
 CHEMBL418193

 46 48  0  0  0  0  0  0  0  0999 V2000
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    2.3012    1.1186   -1.3257 C   0  0  0  0  0
    2.8437    1.2069    0.1018 C   0  0  0  0  0
    4.2942    1.3711    0.1127 N   0  0  0  0  0
    5.1248    0.2772    0.0624 C   0  0  0  0  0
    6.4811    0.4024    0.0157 C   0  0  0  0  0
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    8.3603    1.7805    0.0568 O   0  0  0  0  0
    6.2531    2.7458    0.0272 N   0  0  0  0  0
    4.8484    2.6522    0.0828 C   0  0  0  0  0
    4.1385    3.6622    0.1066 O   0  0  0  0  0
    6.8389    4.0826    0.0374 C   0  0  0  0  0
    7.1101    4.5639    1.4646 C   0  0  0  0  0
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    4.7311   -1.0257    0.0534 N   0  0  0  0  0
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    7.9111    6.2767    2.5057 H   0  0  0  0  0
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    8.7145   -3.9098   -4.0510 H   0  0  0  0  0
    8.1032   -3.6073   -1.6831 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL418193

>  <PubChem CID>
11537163

>  <Formula>
C18H22N4O2

>  <Molecular Weight>
326.400000

>  <IUPAC Name>
7-benzyl-1,3-dipropylpurine-2,6-dione

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C=N2)CC3=CC=CC=C3

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C=N2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H22N4O2/c1-3-10-21-16-15(17(23)22(11-4-2)18(21)24)20(13-19-16)12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3

>  <InChI Key>
VUCFOFXDFGNTRU-UHFFFAOYSA-N

