
 CHEMBL327016

 49 50  0  0  0  0  0  0  0  0999 V2000
    2.7489    1.1545    3.6464 C   0  0  0  0  0
    2.9757    1.7279    2.2573 C   0  0  0  0  0
    3.9883    0.9060    1.4546 C   0  0  0  0  0
    4.1639    1.3975    0.0095 C   0  0  0  0  0
    4.7681    2.7251   -0.0723 N   0  0  0  0  0
    3.9850    3.8546   -0.0915 C   0  0  0  0  0
    4.5156    5.1035   -0.0359 C   0  0  0  0  0
    5.9164    5.3457   -0.0213 C   0  0  0  0  0
    6.3968    6.4755   -0.0189 O   0  0  0  0  0
    6.6782    4.1707   -0.0179 N   0  0  0  0  0
    6.1583    2.8602   -0.0336 C   0  0  0  0  0
    6.9003    1.8737   -0.0117 O   0  0  0  0  0
    8.1303    4.3200   -0.0301 C   0  0  0  0  0
    8.6752    4.3962   -1.4603 C   0  0  0  0  0
   10.1948    4.5590   -1.4674 C   0  0  0  0  0
   10.7436    4.6386   -2.8833 C   0  0  0  0  0
    3.4362    5.9514    0.0222 N   0  0  0  0  0
    2.2963    5.1663   -0.0660 C   0  0  0  0  0
    2.6285    3.8865   -0.1385 N   0  0  0  0  0
    0.9968    5.7328   -0.0834 C   0  0  0  0  0
   -0.0235    5.0342   -0.6023 C   0  0  0  0  0
   -1.3606    5.6298   -0.6201 C   0  0  0  0  0
   -1.6876    6.7082   -0.1579 O   0  0  0  0  0
   -2.2249    4.8269   -1.2543 O   0  0  0  0  0
    3.5422    7.3879    0.1334 C   0  0  0  0  0
    2.0272    1.7703    4.1930 H   0  0  0  0  0
    3.6812    1.1369    4.2196 H   0  0  0  0  0
    2.3544    0.1355    3.5927 H   0  0  0  0  0
    3.3293    2.7578    2.3716 H   0  0  0  0  0
    2.0184    1.7638    1.7245 H   0  0  0  0  0
    3.6534   -0.1382    1.4226 H   0  0  0  0  0
    4.9556    0.9156    1.9713 H   0  0  0  0  0
    3.2042    1.3948   -0.5207 H   0  0  0  0  0
    4.8122    0.6891   -0.5204 H   0  0  0  0  0
    8.5924    3.4792    0.4998 H   0  0  0  0  0
    8.4066    5.2279    0.5191 H   0  0  0  0  0
    8.2114    5.2379   -1.9895 H   0  0  0  0  0
    8.3977    3.4889   -2.0110 H   0  0  0  0  0
   10.6615    3.7136   -0.9487 H   0  0  0  0  0
   10.4745    5.4684   -0.9229 H   0  0  0  0  0
   10.4995    3.7351   -3.4510 H   0  0  0  0  0
   11.8332    4.7419   -2.8617 H   0  0  0  0  0
   10.3317    5.5017   -3.4160 H   0  0  0  0  0
    0.8166    6.7197    0.3296 H   0  0  0  0  0
    0.0950    4.0440   -1.0269 H   0  0  0  0  0
   -3.0749    5.3126   -1.2210 H   0  0  0  0  0
    2.5887    7.8325    0.4158 H   0  0  0  0  0
    3.8655    7.7813   -0.8332 H   0  0  0  0  0
    4.2709    7.6273    0.9124 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 19  1  0  0  0
  6  7  2  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL327016

>  <PubChem CID>
10472934

>  <Formula>
C17H24N4O4

>  <Molecular Weight>
348.403000

>  <IUPAC Name>
(E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoic acid

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C(=N2)C=CC(=O)O)C

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C(=N2)/C=C/C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C17H24N4O4/c1-4-6-10-20-15-14(16(24)21(17(20)25)11-7-5-2)19(3)12(18-15)8-9-13(22)23/h8-9H,4-7,10-11H2,1-3H3,(H,22,23)/b9-8+

>  <InChI Key>
FIKYVDWEEHJVOL-CMDGGOBGSA-N

