24672
 OpenBabel05082101102D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    0.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806   -2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628    0.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0138   -0.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830   -3.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8184   -1.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -3.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  2  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 35  1  0  0  0  0
 27 29  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24672

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
879

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6PABgAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAGCx9AAAHgQACAAADQyB3gAwwfIIEIKoA6RyRHDCgGAlAiAImD0wZNgIIPrIlZGEIQhggADIyYcZiMCOgAQAgEASAQAACAEAgCQCAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,3-dioxoindan-2-yl)quinoline-6,8-disulfonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-dioxo-2-indenyl)quinoline-6,8-disulfonic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonic acid

>  <PUBCHEM_IUPAC_NAME>
2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,3-bis(oxidanylidene)inden-2-yl]quinoline-6,8-disulfonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-diketoindan-2-yl)quinoline-6,8-disulfonic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H11NO8S2/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)

>  <PUBCHEM_IUPAC_INCHIKEY>
OESPFRYVCUTRKF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
432.992609

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H11NO8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
433.4

>  <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

>  <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

>  <PUBCHEM_CACTVS_TPSA>
173

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.992609

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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>
11  13  8
11  18  8
13  21  8
16  17  8
16  26  8
17  27  8
18  19  8
18  20  8
19  22  8
19  23  8
20  25  8
21  22  8
23  24  8
24  25  8
26  28  8
27  29  8
28  29  8

$$$$
