23669381
  -OEChem-04242406132D

 41 43  0     0  0  0  0  0  0999 V2000
    5.5321   -3.0173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.5173    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.0173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5321   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338   -1.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338   -0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 28  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23669381

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OCBAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBVAAAHgQYAAAADAyB2AAwwcBiAAKoA6RyQHDSBEAgAgAYiBkgZNgIILKAlZGAIABgmAAIyYcYiICOgAQAwAAWAAAACAGAACwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-[(2Z)-2-(2-oxo-1-naphthylidene)hydrazino]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-[(2Z)-2-(2-oxo-1-naphthalenylidene)hydrazinyl]-1-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-[(2<I>Z</I>)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-[(2Z)-2-(2-oxidanylidenenaphthalen-1-ylidene)hydrazinyl]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-[(N'Z)-N'-(2-keto-1-naphthylidene)hydrazino]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,21H,(H,24,25,26);/q;+1/p-1/b22-20-;

> <PUBCHEM_IUPAC_INCHIKEY>
YCRBPWIFISBYGJ-KGYDJYTLSA-M

> <PUBCHEM_EXACT_MASS>
400.04937236

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13N2NaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
400.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC(=O)C2=NNC3=CC=C(C4=CC=CC=C43)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C\2C(=C1)C=CC(=O)/C2=N\NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.04937236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  16  8
11  13  8
12  14  8
13  14  8
15  20  8
16  21  8
17  19  8
17  23  8
19  25  8
20  21  8
23  27  8
25  28  8
27  28  8
9  10  8
9  11  8
9  15  8

$$$$