25457
  -OEChem-05132420312D

 52 52  0     0  0  0  0  0  0999 V2000
   13.2583    0.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2583    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.1550    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 17  1  0  0  0  0
  2 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-dodecylbenzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-laurylbesylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WBIQQQGBSDOWNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
326.19156599

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
326.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.19156599

> <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>
15  17  8
15  19  8
17  20  8
19  21  8
20  22  8
21  22  8

$$$$