24181121
  -OEChem-05082417312D

 42 43  0     0  0  0  0  0  0999 V2000
    3.1350    5.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    5.6442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    8.7539    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8671    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    6.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    6.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    4.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9005    4.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8938    6.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155    2.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    6.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    3.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    2.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994    5.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    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 16  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 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  3  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  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 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 29  2  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
24181121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
894

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OCBgAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYCAAADAyB2AAwwYBiAIKoA6RyQHDSBEAkAgAYiBkgZNgIIDqAlZGAIYRgmAAIyUcYiICOkAAAwCASAAAgAAGAQCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;5-amino-4-oxo-3-(phenylhydrazono)naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;5-amino-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;5-amino-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_NAME>
sodium;5-amino-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;5-azanyl-4-oxidanylidene-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;5-amino-4-keto-3-(phenylhydrazono)naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3O7S2.Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26);/q;+1

> <PUBCHEM_IUPAC_INCHIKEY>
ZUEXZQKCPUZNJD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
446.00926139

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3NaO7S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NN=C2C(=CC3=C(C2=O)C(=CC(=C3)S(=O)(=O)O)N)S(=O)(=O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NN=C2C(=CC3=C(C2=O)C(=CC(=C3)S(=O)(=O)O)N)S(=O)(=O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
193

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.00926139

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  22  1
14  15  8
14  17  8
15  19  8
17  23  8
19  21  8
21  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$