23672302
  -OEChem-05122421492D

 46 46  0     0  0  0  0  0  0999 V2000
    4.5981   -1.1941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6941    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8320   -1.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -1.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -1.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.4605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -0.8487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044    1.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280    2.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802    2.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    0.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436    0.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1673    1.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    3.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    3.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891    2.3820    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  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23672302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQAAAAADgCAWAAyAcAAAAKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAPwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2,6-ditert-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2,6-ditert-butyl-1-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2,6-di<I>tert</I>-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2,6-ditert-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2,6-ditert-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2,6-ditert-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
XYEXKDCAGSHWSD-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
342.12656005

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.12656005

> <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  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  19  8
11  16  8
11  20  8
12  16  8
12  18  8
17  18  8
19  20  8
7  17  8
7  9  8
9  10  8

$$$$