6093240
  -OEChem-05072419532D

 41 41  0     0  0  0  0  0  0999 V2000
    7.1962   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6962   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 16  1  0  0  0  0
  4 20  2  0  0  0  0
  8 29  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  2  0  0  0  0
 13 19  1  0  0  0  0
 13 24  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 22 25  2  0  0  0  0
 22 32  1  0  0  0  0
 23 26  1  0  0  0  0
 23 33  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  CHG  4   2   1   3   1   5  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6093240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7ODBAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYAAAADAyB2AAyyYBiAAKoA6TySHDSBEAgAgAYiB0gZNgIJLaIlZGAMABkuAAIyYeYyPCOiAAAgAAQAQAQAAEAACACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;(4E)-4-[(4-methyl-2-sulfonato-phenyl)hydrazono]-3-oxo-naphthalene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;(4E)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxo-2-naphthalenecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;(4<I>E</I>)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
disodium;(4E)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;(4E)-4-[(4-methyl-2-sulfonato-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;(4E)-3-keto-4-[(4-methyl-2-sulfonato-phenyl)hydrazono]-2-naphthoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N2O6S.2Na/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;;/h2-9,19H,1H3,(H,22,23)(H,24,25,26);;/q;2*+1/p-2/b20-16+;;

> <PUBCHEM_IUPAC_INCHIKEY>
CTBASIXHDUUSCV-SDXCCTRSSA-L

> <PUBCHEM_EXACT_MASS>
430.02114584

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12N2Na2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
430.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)N/N=C/2\C3=CC=CC=C3C=C(C2=O)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.02114584

> <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>
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>
12  13  8
12  23  8
13  24  8
15  16  8
15  22  8
16  18  8
17  18  8
17  25  8
22  25  8
23  26  8
24  27  8
26  27  8

$$$$