
 CHEMBL2113345

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.9030    2.3221   -4.9580 C   0  0  0  0  0
    3.7458    3.0148   -3.6136 C   0  0  0  0  0
    3.9855    2.0477   -2.4528 C   0  0  0  0  0
    3.7686    2.6903   -1.0763 C   0  0  0  0  0
    4.7447    3.7306   -0.7729 N   0  0  0  0  0
    6.0062    3.3177   -0.3167 C   0  0  0  0  0
    6.3392    2.1504   -0.1402 O   0  0  0  0  0
    6.8877    4.4036   -0.0737 C   0  0  0  0  0
    6.5495    5.7003   -0.2687 C   0  0  0  0  0
    5.3134    6.0341   -0.7128 N   0  0  0  0  0
    4.3686    5.0708   -0.9759 C   0  0  0  0  0
    3.2548    5.4106   -1.3762 O   0  0  0  0  0
    7.5594    6.5473    0.0296 N   0  0  0  0  0
    8.5581    5.7683    0.4371 C   0  0  0  0  0
    8.1736    4.4390    0.3744 N   0  0  0  0  0
    9.8754    6.2306    0.8940 C   0  0  0  0  0
   10.1709    7.6003    0.8505 C   0  0  0  0  0
   11.4057    8.0887    1.2887 C   0  0  0  0  0
   12.3773    7.2160    1.7917 C   0  0  0  0  0
   12.0919    5.8460    1.8321 C   0  0  0  0  0
   10.8558    5.3590    1.3881 C   0  0  0  0  0
   13.7139    7.7399    2.2640 C   0  0  0  0  0
   13.6450    8.6368    3.4772 C   0  0  0  0  0
   12.6629    8.9987    4.1017 O   0  0  0  0  0
   14.8724    9.0591    3.8543 O   0  0  0  0  0
    3.7415    3.0358   -5.7720 H   0  0  0  0  0
    3.1774    1.5102   -5.0689 H   0  0  0  0  0
    4.9085    1.9036   -5.0680 H   0  0  0  0  0
    2.7375    3.4388   -3.5435 H   0  0  0  0  0
    4.4562    3.8472   -3.5662 H   0  0  0  0  0
    5.0017    1.6413   -2.5216 H   0  0  0  0  0
    3.2973    1.1986   -2.5469 H   0  0  0  0  0
    3.8491    1.9095   -0.3101 H   0  0  0  0  0
    2.7514    3.0921   -1.0094 H   0  0  0  0  0
    5.0852    7.0078   -0.8479 H   0  0  0  0  0
    8.7344    3.6357    0.6196 H   0  0  0  0  0
    9.4282    8.3043    0.4771 H   0  0  0  0  0
   11.5915    9.1602    1.2473 H   0  0  0  0  0
   12.8279    5.1410    2.2139 H   0  0  0  0  0
   10.6847    4.2887    1.4499 H   0  0  0  0  0
   14.1782    8.2982    1.4426 H   0  0  0  0  0
   14.3727    6.8993    2.5129 H   0  0  0  0  0
   14.6924    9.6282    4.6327 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113345

>  <PubChem CID>
10882425

>  <Formula>
C17H18N4O4

>  <Molecular Weight>
342.355000

>  <IUPAC Name>
2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)CC(=O)O

>  <Isomeric SMILES>
CCCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C17H18N4O4/c1-2-3-8-21-16(24)13-15(20-17(21)25)19-14(18-13)11-6-4-10(5-7-11)9-12(22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,20,25)(H,22,23)

>  <InChI Key>
AEGGQHBFSYNDCU-UHFFFAOYSA-N

