60093715
  -OEChem-05082405372D

 40 40  0     1  0  0  0  0  0999 V2000
    3.7320    2.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1550    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 18  1  0  0  0  0
  2 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60093715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADQCAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-propylpentyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-octan-4-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-octan-4-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-octan-4-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-octan-4-ylbenzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-propylpentyl)besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O3S/c1-3-5-7-12(6-4-2)13-8-10-14(11-9-13)18(15,16)17/h8-12H,3-7H2,1-2H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
WXNKHNPFIJXFLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
270.12896573

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
270.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CCC)C1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CCC)C1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.12896573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
16  18  8
17  18  8
5  7  3
9  12  8
9  13  8

$$$$