60196423
  -OEChem-05132422382D

 34 35  0     0  0  0  0  0  0999 V2000
    3.0000   -0.8623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298   -0.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    1.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    1.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618   -0.3666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589   -0.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    1.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4380    0.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682    0.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222    1.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.1723    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 12  1  0  0  0  0
  2 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-butylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-butyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-butylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
7-butylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-butylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-butylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3S/c1-2-3-5-11-8-9-12-6-4-7-14(13(12)10-11)18(15,16)17/h4,6-10H,2-3,5H2,1H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
FHPXUJKXLCUVKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
264.08201554

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
264.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC2=C(C=CC=C2S(=O)(=O)O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC2=C(C=CC=C2S(=O)(=O)O)C=C1

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.08201554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  14  8
10  15  8
12  16  8
13  14  8
15  18  8
16  18  8
6  13  8
6  9  8
8  10  8
8  12  8
8  9  8

$$$$