
 MLS000094258

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.8355    0.8757    2.2177 C   0  0  0  0  0
    2.6823    1.6737    1.5533 C   0  0  0  0  0
    3.0789    1.4839    0.1145 C   0  0  0  0  0
    4.5010    1.1477    0.0425 N   0  0  0  0  0
    5.4610    2.1617    0.0089 C   0  0  0  0  0
    6.7623    1.8346   -0.0341 C   0  0  0  0  0
    7.1813    0.4521   -0.0404 C   0  0  0  0  0
    6.2876   -0.5471   -0.0077 C   0  0  0  0  0
    4.8331   -0.2141    0.0327 C   0  0  0  0  0
    4.0013   -1.1201    0.0470 O   0  0  0  0  0
    6.7015   -1.8907   -0.0145 C   0  0  0  0  0
    7.0403   -2.9907   -0.0200 N   0  0  0  0  0
    7.7651    2.9330   -0.0733 C   0  0  0  0  0
    8.9658    2.6589   -0.1147 O   0  0  0  0  0
    7.2521    4.2202   -0.0622 N   0  0  0  0  0
    8.1253    5.3025   -0.0969 C   0  0  0  0  0
    7.6830    6.5663   -0.0890 C   0  0  0  0  0
    6.2696    6.8300   -0.0440 C   0  0  0  0  0
    5.3923    5.8201   -0.0089 C   0  0  0  0  0
    5.8797    4.4116   -0.0164 C   0  0  0  0  0
    5.0089    3.4528    0.0181 N   0  0  0  0  0
    1.5844    1.0691    3.2553 H   0  0  0  0  0
    1.3852    0.0073    1.7456 H   0  0  0  0  0
    3.1120    2.5316    2.0647 H   0  0  0  0  0
    2.8634    2.3893   -0.4640 H   0  0  0  0  0
    2.4860    0.6856   -0.3482 H   0  0  0  0  0
    8.2503    0.2487   -0.0718 H   0  0  0  0  0
    9.1893    5.0804   -0.1311 H   0  0  0  0  0
    8.3725    7.4042   -0.1162 H   0  0  0  0  0
    5.9350    7.8627   -0.0399 H   0  0  0  0  0
    4.3212    5.9780    0.0249 H   0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5 21  1  0  0  0
  5  6  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 12  3  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
M  END

>  <Chemical Name>
MLS000094258

>  <PubChem CID>
3239161

>  <Formula>
C15H10N4O2

>  <Molecular Weight>
278.271000

>  <IUPAC Name>
2,5-dioxo-1-prop-2-enyldipyrido[1,2-d:3',4'-f]pyrimidine-3-carbonitrile

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C=CCN1C2=C(C=C(C1=O)C#N)C(=O)N3C=CC=CC3=N2

>  <Isomeric SMILES>
C=CCN1C2=C(C=C(C1=O)C#N)C(=O)N3C=CC=CC3=N2

>  <InChI Std. ID>
InChI=1S/C15H10N4O2/c1-2-6-19-13-11(8-10(9-16)14(19)20)15(21)18-7-4-3-5-12(18)17-13/h2-5,7-8H,1,6H2

>  <InChI Key>
ARCGSTOFFXSCJR-UHFFFAOYSA-N

