23668670
  -OEChem-05112414532D

 35 36  0     0  0  0  0  0  0999 V2000
    3.7320    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7220    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2320    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340   -0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    1.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303   -0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239    1.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364   -1.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362   -0.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23668670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OCBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAgKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AeQ0LMOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;7-anilino-4-hydroxy-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;7-anilino-4-hydroxy-2-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;7-anilino-4-hydroxynaphthalene-2-sulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;7-anilino-4-hydroxynaphthalene-2-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-oxidanyl-7-phenylazanyl-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;7-anilino-4-hydroxy-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO4S.Na/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12;/h1-10,17-18H,(H,19,20,21);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
IFDKBIXAJJBAQT-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
337.03847332

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12NNaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
337.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
97.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.03847332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  17  8
12  13  8
13  16  8
14  16  8
15  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
8  11  8
8  12  8
8  9  8
9  14  8
9  15  8

$$$$