54115019
  -OEChem-06191303162D

 68 68  0     0  0  0  0  0  0999 V2000
   18.4545    0.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4545    0.8450    0.0000 O   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   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.1550    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
   15.8564   -0.6550    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
    5.4641   -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
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   17.1210    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.3199    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
    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
   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
    3.3335   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0515   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9914    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
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  1 23  1  0  0  0  0
  2 68  1  0  0  0  0
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  5  7  1  0  0  0  0
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  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
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  9 37  1  0  0  0  0
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 22 25  1  0  0  0  0
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 23 26  2  0  0  0  0
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 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 28  1  0  0  0  0
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 28 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54115019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-octadec-9-enylbenzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-octadec-9-enylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-octadec-9-enylbenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-octadec-9-enylbenzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-octadec-9-enylbesylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)28(25,26)27/h9-10,18-19,21-22H,2-8,11-17,20H2,1H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NJTAZDALRKDSTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
408.269816

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.6376

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCC1=CC=CC=C1S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCCC1=CC=CC=C1S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.269816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  23  8
19  24  8
20  21  1
23  26  8
24  27  8
26  28  8
27  28  8

$$$$