13891346
  -OEChem-04252406062D

 34 36  0     0  0  0  0  0  0999 V2000
    4.2690   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -0.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030    1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -1.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    0.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -2.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630   -1.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -2.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -1.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -0.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 23  1  0  0  0  0
  3 34  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13891346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQCAAADAyBngAwyJJIEgCoA6TyTACCgCAnAiAImCGwbNgIJvrA1bGEcYhk0AHI2ceZ2eOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-3-(7-amino-5,8-dioxo-2-quinolyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-3-(7-amino-5,8-dioxo-2-quinolinyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-3-(7-amino-5,8-dioxoquinolin-2-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-amino-3-(7-amino-5,8-dioxoquinolin-2-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-3-[7-azanyl-5,8-bis(oxidanylidene)quinolin-2-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-3-(7-amino-5,8-diketo-2-quinolyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11N3O4/c17-10-3-1-7(16(22)23)5-9(10)12-4-2-8-13(20)6-11(18)15(21)14(8)19-12/h1-6H,17-18H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
GGDULZQCVGNUHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
309.07495584

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
309.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N)N

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.07495584

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  11  8
10  13  8
12  13  8
14  21  8
15  19  8
19  22  8
21  22  8
5  11  8
5  8  8
8  12  8
9  14  8
9  15  8

$$$$