3024115
  -OEChem-05052420172D

 46 47  0     0  0  0  0  0  0999 V2000
    3.4030   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    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  8  1  0  0  0  0
  2 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  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
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3024115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADQCAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-diisobutylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-bis(2-methylpropyl)-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O3S/c1-12(2)9-15-11-14-7-5-6-8-16(14)17(10-13(3)4)18(15)22(19,20)21/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
UTDRFZYLWMKWGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
320.14461580

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC2=CC=CC=C2C(=C1S(=O)(=O)O)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC2=CC=CC=C2C(=C1S(=O)(=O)O)CC(C)C

> <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  17  8
13  14  8
13  20  8
17  21  8
20  22  8
21  22  8
5  11  8
5  8  8
7  14  8
7  8  8

$$$$