120039
  -OEChem-04242405232D

 40 41  0     0  0  0  0  0  0999 V2000
    3.0000   -1.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    2.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -0.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901    0.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362    0.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    2.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    3.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063    2.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.9050    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 12  1  0  0  0  0
  2 40  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  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
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
120039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADQCAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,6-diisopropylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4,6-di(propan-2-yl)-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,6-di(propan-2-yl)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
4,6-di(propan-2-yl)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6-di(propan-2-yl)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,6-diisopropylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O3S/c1-10(2)12-5-6-14-15(9-12)13(11(3)4)7-8-16(14)20(17,18)19/h5-11H,1-4H3,(H,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
QRTSWIOEPIMULA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
292.11331567

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=C(C=CC(=C2C=C1)S(=O)(=O)O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=C(C=CC(=C2C=C1)S(=O)(=O)O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.11331567

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  16  8
13  16  8
14  15  8
5  11  8
5  6  8
5  8  8
6  13  8
8  12  8
8  14  8
9  11  8
9  15  8

$$$$