24671
  -OEChem-05082412052D

 40 41  0     0  0  0  0  0  0999 V2000
    4.5981   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4806   -2.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3660    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.5347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951   -2.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984   -1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628    0.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830   -3.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0138   -0.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -3.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8184   -1.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 29  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 36  1  0  0  0  0
 28 31  1  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 31  2  0  0  0  0
 30 39  1  0  0  0  0
 31 40  1  0  0  0  0
M  CHG  4   3   1   4   1   7  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6PDBgAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAGCx9AAAHgQAAAAADQyB3gAwwfIIEAKoA6RyRHDCgGAlAiAImD0wZNgIIPrIlZGEIQhggADIyYcZiMCOgAQAgEASAQAACAEAgCQCAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;2-(1,3-dioxoindan-2-yl)quinoline-6,8-disulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;2-(1,3-dioxo-2-indenyl)quinoline-6,8-disulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;2-[1,3-bis(oxidanylidene)inden-2-yl]quinoline-6,8-disulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;2-(1,3-diketoindan-2-yl)quinoline-6,8-disulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
FZUOVNMHEAPVBW-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
476.95649716

> <PUBCHEM_MOLECULAR_FORMULA>
C18H9NNa2O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
477.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.95649716

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  20  8
15  22  8
18  19  8
18  27  8
19  28  8
20  21  8
20  23  8
21  24  8
21  25  8
22  24  8
23  29  8
25  26  8
26  29  8
27  30  8
28  31  8
30  31  8

$$$$