
 CHEMBL1939014

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.4195   -0.2584    2.1078 C   0  0  0  0  0
    3.3955   -0.1872    0.5860 C   0  0  0  0  0
    3.4421    1.2333    0.0712 C   0  0  0  0  0
    4.6102    1.7378   -0.3604 C   0  0  0  0  0
    4.7293    3.1086   -0.8747 C   0  0  0  0  0
    5.8167    3.5368   -1.2430 O   0  0  0  0  0
    3.5915    3.8498   -0.9118 O   0  0  0  0  0
    2.3446    3.3313   -0.4753 C   0  0  0  0  0
    2.2523    2.0738    0.0026 C   0  0  0  0  0
    0.8862    1.6433    0.4274 C   0  0  0  0  0
    0.6148    0.5146    0.8214 O   0  0  0  0  0
   -0.0850    2.5914    0.3468 N   0  0  0  0  0
    0.1461    3.8111   -0.1862 C   0  0  0  0  0
    1.2970    4.2124   -0.5930 N   0  0  0  0  0
   -0.9818    4.5519   -0.2345 O   0  0  0  0  0
   -0.9250    5.7920   -0.9601 C   0  0  0  0  0
   -1.2692    5.5454   -2.4068 C   0  0  0  0  0
   -0.3384    5.8148   -3.4187 C   0  0  0  0  0
   -0.6583    5.5723   -4.7557 C   0  0  0  0  0
   -1.9077    5.0545   -5.0930 C   0  0  0  0  0
   -2.8399    4.7790   -4.0946 C   0  0  0  0  0
   -2.5234    5.0244   -2.7579 C   0  0  0  0  0
    3.3851   -1.3025    2.4351 H   0  0  0  0  0
    2.5706    0.2639    2.5586 H   0  0  0  0  0
    4.3379    0.1870    2.5056 H   0  0  0  0  0
    2.5332   -0.7265    0.1809 H   0  0  0  0  0
    4.2656   -0.7450    0.2133 H   0  0  0  0  0
    5.5338    1.1702   -0.3451 H   0  0  0  0  0
   -1.0245    2.3384    0.6065 H   0  0  0  0  0
    0.0421    6.2939   -0.8380 H   0  0  0  0  0
   -1.6748    6.4620   -0.5237 H   0  0  0  0  0
    0.6466    6.2060   -3.1708 H   0  0  0  0  0
    0.0706    5.7832   -5.5341 H   0  0  0  0  0
   -2.1532    4.8624   -6.1342 H   0  0  0  0  0
   -3.8122    4.3703   -4.3567 H   0  0  0  0  0
   -3.2569    4.8002   -1.9865 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939014

>  <PubChem CID>
57397199

>  <Formula>
C16H14N2O4

>  <Molecular Weight>
298.298000

>  <IUPAC Name>
5-ethyl-2-phenylmethoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC(=O)OC2=C1C(=O)NC(=N2)OCC3=CC=CC=C3

>  <Isomeric SMILES>
CCC1=CC(=O)OC2=C1C(=O)NC(=N2)OCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H14N2O4/c1-2-11-8-12(19)22-15-13(11)14(20)17-16(18-15)21-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18,20)

>  <InChI Key>
AICBXIXJYABWJP-UHFFFAOYSA-N

