60196422
  -OEChem-04252404192D

 34 34  0     0  0  0  0  0  0999 V2000
    3.0000   -0.7673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2673    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298   -0.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268   -0.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    1.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    1.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618   -0.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589   -0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4380    0.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222    1.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.0427    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 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  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
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60196422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQAAAAADACAWAAyAcAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;7-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;7-butyl-1-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;7-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;7-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;7-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;7-butylnaphthalene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3S.Na/c1-2-3-5-11-8-9-12-6-4-7-14(13(12)10-11)18(15,16)17;/h4,6-10H,2-3,5H2,1H3,(H,15,16,17);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QPCATMSYDLOGEE-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
286.06395979

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
286.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC2=C(C=CC=C2S(=O)(=O)[O-])C=C1.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC2=C(C=CC=C2S(=O)(=O)[O-])C=C1.[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.06395979

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  15  8
11  16  8
13  17  8
14  15  8
16  19  8
17  19  8
7  10  8
7  14  8
9  10  8
9  11  8
9  13  8

$$$$