70405319
  -OEChem-05072414292D

 54 54  0     1  0  0  0  0  0999 V2000
   14.1244    0.9400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.0600    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 18  1  0  0  0  0
  2 54  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70405319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tridecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-tridecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-tridecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
2-tridecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tridecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tridecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)22(20)21/h13-14,16-17H,2-12,15H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
TWSGHEQXJJSQHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
324.21230143

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
324.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC1=CC=CC=C1S(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC1=CC=CC=C1S(=O)O

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.21230143

> <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>
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$