
 CHEMBL2036824

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.6387    1.4931    0.2100 C   0  0  0  0  0
   -0.4801    0.7822    0.5821 C   0  0  0  0  0
   -0.1027   -0.8264    1.0211 S   0  0  0  0  0
    1.5645   -0.5854    0.7118 C   0  0  0  0  0
    1.8214    0.7033    0.2866 C   0  0  0  0  0
    2.5435   -1.7057    0.9052 C   0  0  0  0  0
    2.8087   -2.4446   -0.4156 C   0  0  0  0  0
    3.7937   -3.5839   -0.2733 C   0  0  0  0  0
    3.3530   -4.8547   -0.2844 C   0  0  0  0  0
    4.2602   -6.0071   -0.1441 C   0  0  0  0  0
    3.8197   -7.1498   -0.1695 O   0  0  0  0  0
    5.5870   -5.7368    0.0236 O   0  0  0  0  0
    6.0400   -4.4088    0.0104 C   0  0  0  0  0
    5.2260   -3.3520   -0.1429 C   0  0  0  0  0
    5.8920   -2.0088   -0.1806 C   0  0  0  0  0
    5.2901   -0.9690   -0.4271 O   0  0  0  0  0
    7.2373   -1.9870    0.0651 N   0  0  0  0  0
    8.0347   -3.0842    0.1992 C   0  0  0  0  0
    9.2485   -3.0008    0.3328 O   0  0  0  0  0
    7.3866   -4.2818    0.1631 N   0  0  0  0  0
    0.6102    2.5293   -0.1032 H   0  0  0  0  0
   -1.5037    1.1289    0.6180 H   0  0  0  0  0
    2.8152    1.0594    0.0363 H   0  0  0  0  0
    2.1717   -2.4120    1.6581 H   0  0  0  0  0
    3.4711   -1.2928    1.3178 H   0  0  0  0  0
    3.1370   -1.7544   -1.2027 H   0  0  0  0  0
    1.8505   -2.8373   -0.7869 H   0  0  0  0  0
    2.3041   -5.1087   -0.3885 H   0  0  0  0  0
    7.6975   -1.0905    0.0416 H   0  0  0  0  0
    7.9562   -5.1135    0.2652 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 20  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036824

>  <PubChem CID>
59304594

>  <Formula>
C13H10N2O4S

>  <Molecular Weight>
290.293000

>  <IUPAC Name>
5-(2-thiophen-2-ylethyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CSC(=C1)CCC2=CC(=O)OC3=C2C(=O)NC(=O)N3

>  <Isomeric SMILES>
C1=CSC(=C1)CCC2=CC(=O)OC3=C2C(=O)NC(=O)N3

>  <InChI Std. ID>
InChI=1S/C13H10N2O4S/c16-9-6-7(3-4-8-2-1-5-20-8)10-11(17)14-13(18)15-12(10)19-9/h1-2,5-6H,3-4H2,(H2,14,15,17,18)

>  <InChI Key>
AJGQQTCONOGWIG-UHFFFAOYSA-N

