29090
 OpenBabel05082101102D

 41 42  0  0  0  0  0  0  0  0999 V2000
    8.1465   -3.2070    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -3.2070    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    3.2070    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.9243   -3.1965    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.1965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    2.4410    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9045    0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -0.6449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9243    0.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718    0.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.1482    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.1482    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  2  0  0  0  0
  8 35  1  0  0  0  0
  9 35  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 29  2  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 28  2  0  0  0  0
 23 37  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 26 35  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 38  1  0  0  0  0
 32 34  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  2  0  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
M  CHG  8   3   1   4   1   6  -1   8  -1  10  -1  12  -1  14   1  15   1
M  END
>  <PUBCHEM_COMPOUND_CID>
29090

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
962

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYB7PDAAGAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgBEAAABrAyBmAAwzoAQRACJAqTSSwCCCAAkIgQoiAGFbOouJzKEtZuCOSDlwFUI65e46PyOoEAAWAEYFABAgACwAjAoAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;2-(4,5-dibromo-2,7-dinitro-3-oxido-6-oxo-xanthen-9-yl)benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
disodium;2-(4,5-dibromo-2,7-dinitro-3-oxido-6-oxo-9-xanthenyl)benzoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;2-(4,5-dibromo-2,7-dinitro-3-oxido-6-oxoxanthen-9-yl)benzoate

>  <PUBCHEM_IUPAC_NAME>
disodium;2-(4,5-dibromo-2,7-dinitro-3-oxido-6-oxoxanthen-9-yl)benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;2-[4,5-bis(bromanyl)-2,7-dinitro-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;2-(4,5-dibromo-3-keto-2,7-dinitro-6-oxido-xanthen-9-yl)benzoate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H8Br2N2O9.2Na/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
GYYTYUGGVBYJHE-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
623.82149

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H6Br2N2Na2O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
624.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])[O-])Br)Br)[N+](=O)[O-])C(=O)[O-].[Na+].[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])[O-])Br)Br)[N+](=O)[O-])C(=O)[O-].[Na+].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
181

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
621.82354

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <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>
16  17  8
16  18  8
17  19  8
17  22  8
18  23  8
19  24  8
20  25  8
21  26  8
21  29  8
22  27  8
23  28  8
24  30  8
25  31  8
26  32  8
27  30  8
28  31  8
29  33  8
32  34  8
33  34  8
5  19  8
5  20  8

$$$$
