60196428
  -OEChem-05211322132D

 49 49  0     0  0  0  0  0  0999 V2000
    4.5981   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    0.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882    0.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220   -2.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443   -1.5265    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 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 43  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 44  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60196428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQAAAAADQCAWAAyAcAAAAKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2,4,7-triisopropylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2,4,7-tri(propan-2-yl)-1-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2,4,7-tri(propan-2-yl)naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2,4,7-tri(propan-2-yl)naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2,4,7-triisopropylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3S.Na/c1-11(2)14-7-8-15-16(12(3)4)10-17(13(5)6)19(18(15)9-14)23(20,21)22;/h7-13H,1-6H3,(H,20,21,22);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NHQVTOYJPBRYNG-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
356.14221

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25NaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
356.454769

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=C(C=C1)C(=CC(=C2S(=O)(=O)[O-])C(C)C)C(C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=C(C=C1)C(=CC(=C2S(=O)(=O)[O-])C(C)C)C(C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.14221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  18  8
17  18  8
6  13  8
6  9  8
7  10  8
7  13  8
8  10  8
8  15  8
8  9  8
9  17  8

$$$$