
 CHEMBL27155

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.9772    1.6159    1.3955 C   0  0  0  0  0
    2.4952    1.5427    1.4016 C   0  0  0  0  0
    3.0603    1.5510   -0.0187 C   0  0  0  0  0
    4.5181    1.4880   -0.0207 N   0  0  0  0  0
    5.2736    2.6351    0.0101 C   0  0  0  0  0
    6.6293    2.5898    0.0059 C   0  0  0  0  0
    7.3797    1.3905   -0.0117 C   0  0  0  0  0
    8.6061    1.3849   -0.0431 O   0  0  0  0  0
    6.5733    0.2482    0.0012 N   0  0  0  0  0
    5.1611    0.2445   -0.0227 C   0  0  0  0  0
    4.5224   -0.8112   -0.0490 O   0  0  0  0  0
    7.2519   -1.0424   -0.0474 C   0  0  0  0  0
    7.5104   -1.4803   -1.4911 C   0  0  0  0  0
    8.2266   -2.8190   -1.5494 C   0  0  0  0  0
    7.0364    3.8891    0.0121 N   0  0  0  0  0
    5.9037    4.6803    0.0133 C   0  0  0  0  0
    4.8174    3.9171    0.0365 N   0  0  0  0  0
    5.9327    6.1448    0.0156 C   0  0  0  0  0
    7.0258    6.8675   -0.4862 C   0  0  0  0  0
    7.0222    8.2651   -0.4662 C   0  0  0  0  0
    5.9282    8.9455    0.0530 C   0  0  0  0  0
    4.8295    8.2527    0.5472 C   0  0  0  0  0
    4.8332    6.8548    0.5224 C   0  0  0  0  0
    5.9712   10.3075    0.0545 O   0  0  0  0  0
    0.5930    1.6086    2.4203 H   0  0  0  0  0
    0.5453    0.7617    0.8645 H   0  0  0  0  0
    0.6312    2.5338    0.9096 H   0  0  0  0  0
    2.8126    0.6337    1.9262 H   0  0  0  0  0
    2.8957    2.3908    1.9695 H   0  0  0  0  0
    2.7387    2.4498   -0.5588 H   0  0  0  0  0
    2.6665    0.6929   -0.5766 H   0  0  0  0  0
    6.6476   -1.7966    0.4698 H   0  0  0  0  0
    8.2026   -0.9722    0.4948 H   0  0  0  0  0
    8.1139   -0.7258   -2.0097 H   0  0  0  0  0
    6.5620   -1.5527   -2.0365 H   0  0  0  0  0
    9.1967   -2.7670   -1.0449 H   0  0  0  0  0
    8.4005   -3.1102   -2.5901 H   0  0  0  0  0
    7.6313   -3.6035   -1.0718 H   0  0  0  0  0
    7.9947    4.2107    0.0269 H   0  0  0  0  0
    7.8856    6.3643   -0.9192 H   0  0  0  0  0
    7.8681    8.8211   -0.8612 H   0  0  0  0  0
    3.9669    8.7732    0.9506 H   0  0  0  0  0
    3.9700    6.3127    0.9062 H   0  0  0  0  0
    5.1430   10.6438    0.4348 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  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 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 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 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL27155

>  <PubChem CID>
135433923

>  <Formula>
C17H20N4O3

>  <Molecular Weight>
328.372000

>  <IUPAC Name>
8-(4-hydroxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C17H20N4O3/c1-3-9-20-15-13(16(23)21(10-4-2)17(20)24)18-14(19-15)11-5-7-12(22)8-6-11/h5-8,22H,3-4,9-10H2,1-2H3,(H,18,19)

>  <InChI Key>
GLDYYZLOHBXJBU-UHFFFAOYSA-N

