117461
  -OEChem-05052407162D

 46 47  0     0  0  0  0  0  0999 V2000
    6.3301   -2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.6550    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  7  1  0  0  0  0
  2 46  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  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>
117461

> <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>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dibutylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dibutyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dibutylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
2,4-dibutylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dibutylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dibutylnaphthalene-1-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
JCRNSBKSAQHNIN-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(=C(C2=CC=CC=C21)S(=O)(=O)O)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC(=C(C2=CC=CC=C21)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>
10  18  8
16  19  8
18  20  8
19  20  8
5  12  8
5  7  8
6  12  8
6  8  8
7  10  8
8  10  8
8  16  8

$$$$