71068
  -OEChem-05112409132D

 38 41  0     0  0  0  0  0  0999 V2000
    5.5321    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 37  1  0  0  0  0
  2 26  1  0  0  0  0
  2 38  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/gAAHgAACAAADAiBngAwyPIIEgCoAyTyTACCgCAlAiAImCEwbNgIZvLAlZGUcQhkwAHI2Ye82eOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-carboxy-2-quinolyl)quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-carboxy-2-quinolinyl)-4-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-carboxy-2-quinolyl)cinchoninic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
AFYNADDZULBEJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
344.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C20H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC(=N2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC(=N2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.07970687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
10  14  8
10  18  8
11  19  8
12  20  8
13  15  8
14  16  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8
5  11  8
5  7  8
6  12  8
6  8  8
7  15  8
8  16  8
9  11  8
9  13  8
9  17  8

$$$$