3020813
  -OEChem-05072404242D

 46 47  0     0  0  0  0  0  0999 V2000
    3.4030   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    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  6  1  0  0  0  0
  2 46  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  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 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  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 22  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  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>
3020813

> <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>
1,3-dibutylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dibutyl-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dibutylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
1,3-dibutylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dibutylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dibutylnaphthalene-2-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
WQAHBQDXMLKOGT-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=CC2=CC=CC=C2C(=C1S(=O)(=O)O)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC2=CC=CC=C2C(=C1S(=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>
11  13  8
11  18  8
17  19  8
18  20  8
19  20  8
5  6  8
5  9  8
6  7  8
7  13  8
9  11  8
9  17  8

$$$$