1024
  -OEChem-05122419542D

 30 32  0     0  0  0  0  0  0999 V2000
    6.5158   -2.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479   -1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    2.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1717    2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0319    1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -0.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919    0.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    1.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -2.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    2.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    2.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzPAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFix4AAAHgAQCAAADAyBngAwiJLJkgCoA6TyTASCgCAnAiAAmSGwbNgKJvrA1LGEcYhk0AHY2ce8//G+gAAAAAAAAAAQAAQACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dioxo-1<I>H</I>-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-bis(oxidanylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-diketo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MMXZSJMASHPLLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
330.01241515

> <PUBCHEM_MOLECULAR_FORMULA>
C14H6N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
330.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.01241515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  21  8
11  13  8
12  14  8
12  15  8
13  16  8
15  20  8
16  17  8
20  21  8
9  11  8
9  17  8

$$$$