
 SMR000047194

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.8232    0.0398   -0.2125 C   0  0  0  0  0
    2.2670    0.2580   -0.0272 C   0  0  0  0  0
    3.1344    1.2768   -0.3272 C   0  0  0  0  0
    4.4189    0.8373    0.1179 C   0  0  0  0  0
    4.2873   -0.3979    0.6348 N   0  0  0  0  0
    2.9622   -0.7470    0.5523 O   0  0  0  0  0
    5.6666    1.5111    0.0485 N   0  0  0  0  0
    5.6966    2.9195    0.0169 C   0  0  0  0  0
    6.8890    3.5430   -0.0366 C   0  0  0  0  0
    8.1252    2.7998   -0.0448 C   0  0  0  0  0
    8.1325    1.4632    0.0046 C   0  0  0  0  0
    6.8366    0.7232    0.0339 C   0  0  0  0  0
    6.8917   -0.5047   -0.0125 O   0  0  0  0  0
    9.3560    0.7385    0.0074 C   0  0  0  0  0
   10.3922    0.2163    0.0074 N   0  0  0  0  0
    6.9270    5.0331   -0.0547 C   0  0  0  0  0
    8.0118    5.6121   -0.1320 O   0  0  0  0  0
    5.7033    5.6721    0.0212 N   0  0  0  0  0
    5.6539    7.0621    0.0180 C   0  0  0  0  0
    4.4934    7.7257    0.0930 C   0  0  0  0  0
    3.2567    6.9963    0.1831 C   0  0  0  0  0
    3.2579    5.6580    0.1891 C   0  0  0  0  0
    4.5481    4.9173    0.0996 C   0  0  0  0  0
    4.5220    3.6227    0.0970 N   0  0  0  0  0
    0.3122    0.9790   -0.4457 H   0  0  0  0  0
    0.3732   -0.3732    0.6956 H   0  0  0  0  0
    0.6454   -0.6598   -1.0347 H   0  0  0  0  0
    2.8681    2.1942   -0.8263 H   0  0  0  0  0
    9.0577    3.3621   -0.0762 H   0  0  0  0  0
    6.6011    7.5927   -0.0478 H   0  0  0  0  0
    4.4638    8.8109    0.0905 H   0  0  0  0  0
    2.3289    7.5562    0.2485 H   0  0  0  0  0
    2.3481    5.0750    0.2592 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8 24  1  0  0  0
  8  9  2  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 14 15  3  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 30  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 22  2  0  0  0
 21 32  1  0  0  0
 22 23  1  0  0  0
 22 33  1  0  0  0
 23 24  2  0  0  0
M  END

>  <Chemical Name>
SMR000047194

>  <PubChem CID>
665938

>  <Formula>
C16H9N5O3

>  <Molecular Weight>
319.280000

>  <IUPAC Name>
1-(5-methyl-1,2-oxazol-3-yl)-2,5-dioxodipyrido[1,2-d:3',4'-f]pyrimidine-3-carbonitrile

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NO1)N2C3=C(C=C(C2=O)C#N)C(=O)N4C=CC=CC4=N3

>  <Isomeric SMILES>
CC1=CC(=NO1)N2C3=C(C=C(C2=O)C#N)C(=O)N4C=CC=CC4=N3

>  <InChI Std. ID>
InChI=1S/C16H9N5O3/c1-9-6-13(19-24-9)21-14-11(7-10(8-17)15(21)22)16(23)20-5-3-2-4-12(20)18-14/h2-7H,1H3

>  <InChI Key>
CSWJXYZMNHKYEL-UHFFFAOYSA-N

