57180719
  -OEChem-04262400072D

 46 47  0     0  0  0  0  0  0999 V2000
    8.0785   -2.3592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -3.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -2.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -1.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003   -3.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  2 46  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57180719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dibutylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dibutyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dibutylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
5,7-dibutylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dibutylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dibutylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3S/c1-3-5-8-14-12-15(9-6-4-2)16-10-7-11-18(17(16)13-14)22(19,20)21/h7,10-13H,3-6,8-9H2,1-2H3,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
LFCFQYPSBAUTBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
320.14461580

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC(=C2C=CC=C(C2=C1)S(=O)(=O)O)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC(=C2C=CC=C(C2=C1)S(=O)(=O)O)CCCC

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.14461580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  19  8
16  20  8
19  20  8
5  11  8
5  6  8
6  16  8
6  9  8
8  11  8
8  13  8
9  13  8
9  15  8

$$$$