
 AC1NESFS

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.2368    0.1984   -0.3379 C   0  0  0  0  0
    2.7308    0.2527   -0.3156 C   0  0  0  0  0
    3.3113    1.4480   -0.1582 N   0  0  0  0  0
    4.6612    1.4872   -0.0958 C   0  0  0  0  0
    5.4425    0.3561   -0.1793 C   0  0  0  0  0
    4.7559   -0.8321   -0.3833 C   0  0  0  0  0
    3.4065   -0.8900   -0.4612 N   0  0  0  0  0
    5.5068   -2.4322   -0.6365 S   0  0  0  0  0
    4.8586   -3.2830    0.8383 C   0  0  0  0  0
    5.2359   -2.5335    2.1083 C   0  0  0  0  0
    4.3971   -1.8232    2.6712 O   0  0  0  0  0
    6.5356   -2.6305    2.5833 N   0  0  0  0  0
    7.5263   -3.6167    2.1339 C   0  0  0  0  0
    8.9580   -3.0860    2.2644 C   0  0  0  0  0
    9.2121   -2.6023    3.5912 O   0  0  0  0  0
    8.3215   -1.5198    3.8969 C   0  0  0  0  0
    6.8631   -1.9807    3.8547 C   0  0  0  0  0
    6.8988    0.4946   -0.0305 C   0  0  0  0  0
    7.6284   -0.4922   -0.0005 O   0  0  0  0  0
    7.3966    1.7870    0.0943 N   0  0  0  0  0
    6.6244    2.9404    0.0977 C   0  0  0  0  0
    7.1363    4.0593    0.1524 O   0  0  0  0  0
    5.2583    2.7592    0.0363 N   0  0  0  0  0
    4.3746    3.9172    0.0650 C   0  0  0  0  0
    8.8367    1.9654    0.1940 C   0  0  0  0  0
    0.8824   -0.8308   -0.4512 H   0  0  0  0  0
    0.8541    0.7924   -1.1726 H   0  0  0  0  0
    0.8362    0.6002    0.5977 H   0  0  0  0  0
    5.2247   -4.3126    0.8749 H   0  0  0  0  0
    3.7667   -3.3478    0.7778 H   0  0  0  0  0
    7.3486   -3.9329    1.1055 H   0  0  0  0  0
    7.3953   -4.4927    2.7804 H   0  0  0  0  0
    9.6723   -3.8896    2.0598 H   0  0  0  0  0
    9.1485   -2.2795    1.5472 H   0  0  0  0  0
    8.5689   -1.1548    4.8984 H   0  0  0  0  0
    8.4967   -0.7008    3.1888 H   0  0  0  0  0
    6.6838   -2.7272    4.6377 H   0  0  0  0  0
    6.2013   -1.1289    4.0415 H   0  0  0  0  0
    4.9305    4.8525    0.1755 H   0  0  0  0  0
    3.6865    3.8310    0.9122 H   0  0  0  0  0
    3.8123    3.9665   -0.8733 H   0  0  0  0  0
    9.3518    1.0391    0.4612 H   0  0  0  0  0
    9.0718    2.7247    0.9471 H   0  0  0  0  0
    9.2063    2.3115   -0.7767 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
AC1NESFS

>  <PubChem CID>
4622405

>  <Formula>
C15H19N5O4S

>  <Molecular Weight>
365.408000

>  <IUPAC Name>
1,3,7-trimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C(=N1)SCC(=O)N3CCOCC3)C(=O)N(C(=O)N2C)C

>  <Isomeric SMILES>
CC1=NC2=C(C(=N1)SCC(=O)N3CCOCC3)C(=O)N(C(=O)N2C)C

>  <InChI Std. ID>
InChI=1S/C15H19N5O4S/c1-9-16-12-11(14(22)19(3)15(23)18(12)2)13(17-9)25-8-10(21)20-4-6-24-7-5-20/h4-8H2,1-3H3

>  <InChI Key>
VLBUSVPJVTYFJB-UHFFFAOYSA-N

