
 1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.9990    0.2158   -0.0446 C   0  0  0  0  0
    2.4394    0.0700   -0.0542 N   0  0  0  0  0
    3.1462   -1.1271   -0.0895 C   0  0  0  0  0
    4.4963   -0.7827   -0.0774 C   0  0  0  0  0
    4.5934    0.6224   -0.0400 C   0  0  0  0  0
    3.3192    1.1263   -0.0279 C   0  0  0  0  0
    2.9591    2.4283    0.0053 N   0  0  0  0  0
    3.9682    3.2579    0.0258 C   0  0  0  0  0
    3.6749    4.7202    0.0613 C   0  0  0  0  0
    4.6749    5.6088    0.0830 C   0  0  0  0  0
    6.0431    5.1680    0.0727 C   0  0  0  0  0
    6.3262    3.8604    0.0410 C   0  0  0  0  0
    5.3295    2.8886    0.0170 N   0  0  0  0  0
    5.7142    1.5334   -0.0163 C   0  0  0  0  0
    6.8755    1.1305   -0.0255 O   0  0  0  0  0
    2.6388   -2.4770   -0.1308 C   0  0  0  0  0
    3.2898   -3.5098   -0.1513 O   0  0  0  0  0
    1.2929   -2.5379   -0.1504 O   0  0  0  0  0
    0.6038   -0.2917    0.8388 H   0  0  0  0  0
    0.6003   -0.2133   -0.9670 H   0  0  0  0  0
    0.7226    1.2716    0.0030 H   0  0  0  0  0
    5.3211   -1.4861   -0.0966 H   0  0  0  0  0
    2.6329    5.0147    0.0681 H   0  0  0  0  0
    4.4742    6.6751    0.1086 H   0  0  0  0  0
    6.8326    5.9126    0.0909 H   0  0  0  0  0
    7.3559    3.5108    0.0328 H   0  0  0  0  0
    1.1291   -3.5033   -0.1802 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 27  1  0  0  0
M  END

>  <Chemical Name>
1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid

>  <PubChem CID>
852288

>  <Formula>
C12H9N3O3

>  <Molecular Weight>
243.222000

>  <IUPAC Name>


>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(=CC2=C1N=C3C=CC=CN3C2=O)C(=O)O

>  <Isomeric SMILES>
CN1C(=CC2=C1N=C3C=CC=CN3C2=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C12H9N3O3/c1-14-8(12(17)18)6-7-10(14)13-9-4-2-3-5-15(9)11(7)16/h2-6H,1H3,(H,17,18)

>  <InChI Key>
BHMLNQBJJMJWKY-UHFFFAOYSA-N

