
 CHEMBL16724

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1210    2.2608    1.5870 C   0  0  0  0  0
    2.4739    1.1979    0.8517 C   0  0  0  0  0
    3.0874    1.2790   -0.5181 C   0  0  0  0  0
    4.5004    0.9470   -0.4323 N   0  0  0  0  0
    5.4476    1.9284   -0.2572 C   0  0  0  0  0
    6.7658    1.6280   -0.1505 C   0  0  0  0  0
    7.2838    0.3119   -0.2047 C   0  0  0  0  0
    8.4819    0.0784   -0.0754 O   0  0  0  0  0
    6.2901   -0.6492   -0.4135 N   0  0  0  0  0
    4.9078   -0.3878   -0.5205 C   0  0  0  0  0
    4.0926   -1.3008   -0.6861 O   0  0  0  0  0
    6.7269   -2.0272   -0.5462 C   0  0  0  0  0
    6.9574   -2.3228   -2.0032 C   0  0  0  0  0
    8.1575   -2.3102   -2.5991 C   0  0  0  0  0
    7.3996    2.8224    0.0044 N   0  0  0  0  0
    6.4409    3.8147   -0.0380 C   0  0  0  0  0
    5.2370    3.2702   -0.1801 N   0  0  0  0  0
    6.7266    5.2496    0.0646 C   0  0  0  0  0
    8.0144    5.7757   -0.1007 C   0  0  0  0  0
    8.2332    7.1563   -0.0241 C   0  0  0  0  0
    7.1792    8.0335    0.2353 C   0  0  0  0  0
    5.8937    7.5232    0.3929 C   0  0  0  0  0
    5.6736    6.1424    0.3070 C   0  0  0  0  0
    7.5142    9.3582    0.2410 O   0  0  0  0  0
    6.7631   10.2094    1.0931 C   0  0  0  0  0
    7.1308   10.0762    2.5581 C   0  0  0  0  0
    6.4517    9.5607    3.4322 O   0  0  0  0  0
    8.3347   10.6113    2.8521 O   0  0  0  0  0
    1.6771    2.1372    2.5694 H   0  0  0  0  0
    2.2884    3.2740    1.2320 H   0  0  0  0  0
    2.3000    0.1981    1.2436 H   0  0  0  0  0
    2.9655    2.2743   -0.9616 H   0  0  0  0  0
    2.5765    0.5726   -1.1823 H   0  0  0  0  0
    5.9710   -2.7145   -0.1505 H   0  0  0  0  0
    7.6413   -2.1945    0.0346 H   0  0  0  0  0
    6.0755   -2.5760   -2.5889 H   0  0  0  0  0
    9.0617   -2.0559   -2.0509 H   0  0  0  0  0
    8.2583   -2.5370   -3.6557 H   0  0  0  0  0
    8.3963    2.9504    0.1262 H   0  0  0  0  0
    8.8662    5.1375   -0.3158 H   0  0  0  0  0
    9.2360    7.5512   -0.1713 H   0  0  0  0  0
    5.0324    8.1617    0.5523 H   0  0  0  0  0
    4.6583    5.7619    0.4206 H   0  0  0  0  0
    5.6805   10.1088    0.9674 H   0  0  0  0  0
    6.9823   11.2429    0.7992 H   0  0  0  0  0
    8.4472   10.4424    3.8119 H   0  0  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  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
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  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
 16 17  2  0  0  0
 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 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL16724

>  <PubChem CID>
541903

>  <Formula>
C19H18N4O5

>  <Molecular Weight>
382.376000

>  <IUPAC Name>
2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=CCN1C2=C(C(=O)N(C1=O)CC=C)NC(=N2)C3=CC=C(C=C3)OCC(=O)O

>  <Isomeric SMILES>
C=CCN1C2=C(C(=O)N(C1=O)CC=C)NC(=N2)C3=CC=C(C=C3)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H18N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h3-8H,1-2,9-11H2,(H,20,21)(H,24,25)

>  <InChI Key>
CZKQVHBXRSZWAF-UHFFFAOYSA-N

