5284351
  -OEChem-05142407342D

 38 39  0     0  0  0  0  0  0999 V2000
    3.7320    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9879   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.7199   -1.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.5870    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1329   -1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8539   -1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2320    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4879   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4879   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4436    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4436   -0.8047    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
   11.2558   -1.0000    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
   11.2558    1.0000    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
   12.1218   -0.5000    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
   12.1218    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2558   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2558    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6588    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 28  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 33  1  0  0  0  0
 24 28  2  0  0  0  0
 24 34  1  0  0  0  0
 25 29  2  0  0  0  0
 25 35  1  0  0  0  0
 26 30  2  0  0  0  0
 26 36  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
M  CHG  4   3   1   4   1   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5284351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7PDBgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgBQAAAHgQQAAAADAyB2AAwwYLAAAKIAqRSQHDCAEAlAgAIiBmAZMgIIDrAlbGEIYhgkADIyccYiICOAAQAgAACAAAACAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;(2E)-3-oxo-2-(3-oxo-5-sulfonato-indolin-2-ylidene)indoline-5-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;(2E)-3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;(2<I>E</I>)-3-oxo-2-(3-oxo-5-sulfonato-1<I>H</I>-indol-2-ylidene)-1<I>H</I>-indole-5-sulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;(2E)-3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;(2E)-3-oxidanylidene-2-(3-oxidanylidene-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(2E)-3-keto-2-(3-keto-5-sulfonato-indolin-2-ylidene)indoline-5-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;

> <PUBCHEM_IUPAC_INCHIKEY>
KHLVKKOJDHCJMG-QDBORUFSSA-L

> <PUBCHEM_EXACT_MASS>
465.95174613

> <PUBCHEM_MOLECULAR_FORMULA>
C16H8N2Na2O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
466.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)/C(=C\3/C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])/N2.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
189

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.95174613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
17  19  8
17  23  8
18  20  8
18  24  8
19  25  8
20  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  29  8
28  30  8

$$$$