
 CHEMBL1939022

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.3509   -0.3858    1.4678 C   0  0  0  0  0
    2.8473   -0.1917    0.0381 C   0  0  0  0  0
    3.1986    1.2446   -0.2749 C   0  0  0  0  0
    4.4863    1.6002   -0.4262 C   0  0  0  0  0
    4.8908    2.9945   -0.6619 C   0  0  0  0  0
    6.0717    3.2750   -0.8280 O   0  0  0  0  0
    3.9032    3.9287   -0.6503 O   0  0  0  0  0
    2.5364    3.5676   -0.5307 C   0  0  0  0  0
    2.1775    2.2764   -0.3905 C   0  0  0  0  0
    0.7069    2.0170   -0.3701 C   0  0  0  0  0
    0.2125    0.9020   -0.4909 O   0  0  0  0  0
   -0.0823    3.1154   -0.2472 N   0  0  0  0  0
    0.4146    4.3615   -0.4026 C   0  0  0  0  0
    1.6644    4.6273   -0.5668 N   0  0  0  0  0
   -0.5542    5.2999   -0.3764 O   0  0  0  0  0
   -0.1020    6.6547   -0.5035 C   0  0  0  0  0
   -1.2940    7.5595   -0.3414 C   0  0  0  0  0
   -1.5953    8.1218    0.9077 C   0  0  0  0  0
   -2.7115    8.9458    1.0765 C   0  0  0  0  0
   -3.5284    9.2250   -0.0188 C   0  0  0  0  0
   -3.2436    8.6627   -1.2659 C   0  0  0  0  0
   -2.1380    7.8273   -1.4255 C   0  0  0  0  0
   -2.8828    9.4269    2.3457 O   0  0  0  0  0
   -4.1614    9.9723    2.6467 C   0  0  0  0  0
    2.1606   -1.4471    1.6573 H   0  0  0  0  0
    1.4204    0.1553    1.6617 H   0  0  0  0  0
    3.0947   -0.0411    2.1940 H   0  0  0  0  0
    2.1199   -0.5789   -0.6828 H   0  0  0  0  0
    3.7346   -0.8270   -0.0879 H   0  0  0  0  0
    5.3034    0.8912   -0.3568 H   0  0  0  0  0
   -1.0825    2.9906   -0.2235 H   0  0  0  0  0
    0.3486    6.8068   -1.4919 H   0  0  0  0  0
    0.6478    6.8820    0.2647 H   0  0  0  0  0
   -0.9609    7.9140    1.7671 H   0  0  0  0  0
   -4.3885    9.8806    0.0627 H   0  0  0  0  0
   -3.8858    8.8783   -2.1163 H   0  0  0  0  0
   -1.9353    7.3894   -2.4003 H   0  0  0  0  0
   -4.1850   10.1955    3.7177 H   0  0  0  0  0
   -4.9585    9.2502    2.4389 H   0  0  0  0  0
   -4.3275   10.9106    2.1082 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  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 30  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 31  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 32  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 21 22  2  0  0  0
 21 36  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939022

>  <PubChem CID>
57398905

>  <Formula>
C17H16N2O5

>  <Molecular Weight>
328.324000

>  <IUPAC Name>
5-ethyl-2-[(3-methoxyphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C17H16N2O5/c1-3-11-8-13(20)24-16-14(11)15(21)18-17(19-16)23-9-10-5-4-6-12(7-10)22-2/h4-8H,3,9H2,1-2H3,(H,18,19,21)

>  <InChI Key>
BPPNNQKNOGTGBV-UHFFFAOYSA-N

