20479905
  -OEChem-05092414422D

 37 38  0     0  0  0  0  0  0999 V2000
    4.5981   -1.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    2.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    2.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161   -1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403   -0.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -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  8  1  0  0  0  0
  2 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 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
M  END
> <PUBCHEM_COMPOUND_CID>
20479905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAAiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dimethyl-3-propyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dimethyl-3-propyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dimethyl-3-propylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
5,7-dimethyl-3-propylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dimethyl-3-propyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dimethyl-3-propyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O3S/c1-4-5-12-8-13-11(3)6-10(2)7-14(13)15(9-12)19(16,17)18/h6-9H,4-5H2,1-3H3,(H,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
XGIIQLFUDDQCDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
278.09766561

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC2=C(C=C(C=C2C(=C1)S(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC2=C(C=C(C=C2C(=C1)S(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.09766561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  16  8
13  14  8
14  16  8
5  10  8
5  11  8
5  6  8
6  13  8
6  8  8
7  10  8
7  12  8
8  12  8

$$$$