3791690
  -OEChem-05181319402D

 39 40  0     0  0  0  0  0  0999 V2000
    4.2072   -2.7918    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.6713   -2.7918    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -0.9765    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    2.4349    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    2.4742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549    4.1018    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.9285    3.1170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5197    3.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    1.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    2.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053   -2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713   -0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    2.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   -0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236   -0.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    1.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742    0.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742    2.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023   -4.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 39  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 24  1  0  0  0  0
 18 32  1  0  0  0  0
 19 26  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  2  0  0  0  0
 20 34  1  0  0  0  0
 21 27  2  0  0  0  0
 21 36  1  0  0  0  0
 22 28  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 29  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  2   6   1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3791690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OCBAHAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAGgRACAABrASA2AAwB4AAAgKIAqBSAHBCAEAgIAQIiBgECOgoJiKCERKAcAAkwBEIm5eAwOAOIAAAEAAkBABAAAAgAEgIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-[(3,5-dibromo-4-hydroxy-phenyl)-(3,5-dibromo-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[[3,5-bis(bromanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]methyl]benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-[(3,5-dibromo-4-hydroxy-phenyl)-(3,5-dibromo-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
TWKDJMRHSLWRFI-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
691.676094

> <PUBCHEM_MOLECULAR_FORMULA>
C19H9Br4NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
691.942529

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

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

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
687.680187

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_NONSTANDARDBOND>
6  7  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  17  8
14  18  8
15  19  8
15  20  8
17  23  8
18  24  8
19  26  8
20  25  8
23  24  8
25  29  8
26  29  8

$$$$