
 CHEMBL423239

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.9877    1.7459    1.4942 C   0  0  0  0  0
    2.5050    1.6565    1.4776 C   0  0  0  0  0
    3.0459    1.6262    0.0483 C   0  0  0  0  0
    4.5018    1.5313    0.0209 N   0  0  0  0  0
    5.2829    2.6621    0.0298 C   0  0  0  0  0
    6.6362    2.5878   -0.0035 C   0  0  0  0  0
    7.3606    1.3732   -0.0297 C   0  0  0  0  0
    8.5857    1.3408   -0.0886 O   0  0  0  0  0
    6.5303    0.2480    0.0104 N   0  0  0  0  0
    5.1185    0.2747    0.0151 C   0  0  0  0  0
    4.4565   -0.7674    0.0094 O   0  0  0  0  0
    7.1810   -1.0570   -0.0401 C   0  0  0  0  0
    7.4355   -1.4962   -1.4841 C   0  0  0  0  0
    8.1020   -2.8602   -1.5444 C   0  0  0  0  0
    7.0713    3.8784   -0.0123 N   0  0  0  0  0
    5.9556    4.6930    0.0210 C   0  0  0  0  0
    4.8548    3.9531    0.0631 N   0  0  0  0  0
    6.0118    6.1566    0.0384 C   0  0  0  0  0
    7.0996    6.8672   -0.4903 C   0  0  0  0  0
    7.1204    8.2675   -0.4601 C   0  0  0  0  0
    6.0523    8.9758    0.1011 C   0  0  0  0  0
    4.9629    8.2756    0.6280 C   0  0  0  0  0
    4.9419    6.8777    0.5886 C   0  0  0  0  0
    6.0316   10.4571    0.1543 C   0  0  0  0  0
    5.1908   11.1408    0.7109 O   0  0  0  0  0
    7.0586   11.0162   -0.5096 O   0  0  0  0  0
    0.6199    1.7700    2.5249 H   0  0  0  0  0
    0.5385    0.8822    0.9935 H   0  0  0  0  0
    0.6428    2.6538    0.9891 H   0  0  0  0  0
    2.8213    0.7566    2.0182 H   0  0  0  0  0
    2.9235    2.5133    2.0189 H   0  0  0  0  0
    2.7344    2.5219   -0.5028 H   0  0  0  0  0
    2.6233    0.7673   -0.4868 H   0  0  0  0  0
    6.5606   -1.8004    0.4737 H   0  0  0  0  0
    8.1313   -1.0066    0.5050 H   0  0  0  0  0
    8.0718   -0.7618   -1.9922 H   0  0  0  0  0
    6.4902   -1.5294   -2.0386 H   0  0  0  0  0
    9.0584   -2.8539   -1.0120 H   0  0  0  0  0
    8.2939   -3.1419   -2.5842 H   0  0  0  0  0
    7.4633   -3.6281   -1.0965 H   0  0  0  0  0
    8.0365    4.1782   -0.0194 H   0  0  0  0  0
    7.9369    6.3522   -0.9539 H   0  0  0  0  0
    7.9731    8.7948   -0.8824 H   0  0  0  0  0
    4.1224    8.8116    1.0655 H   0  0  0  0  0
    4.0818    6.3470    0.9954 H   0  0  0  0  0
    6.9045   11.9792   -0.4098 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 12 35  1  0  0  0
 13 14  1  0  0  0
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 14 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
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 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
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 24 25  2  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL423239

>  <PubChem CID>
122071

>  <Formula>
C18H20N4O4

>  <Molecular Weight>
356.382000

>  <IUPAC Name>
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzoic acid

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C18H20N4O4/c1-3-9-21-15-13(16(23)22(10-4-2)18(21)26)19-14(20-15)11-5-7-12(8-6-11)17(24)25/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)(H,24,25)

>  <InChI Key>
DNQSBNFCLWHHHQ-UHFFFAOYSA-N

