18696047
  -OEChem-04252401022D

 28 29  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
    3.8660    0.6377    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
    5.6660    1.6585    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
    4.7600    2.1723    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
    6.5301    2.1618    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
    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
    2.1340    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.6652    0.0000 C   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
    4.7528   -0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268    2.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    2.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    0.3048    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
    1.5970    1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362    1.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    2.2033    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  8  1  0  0  0  0
  2 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18696047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-ethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-ethyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-ethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
6-ethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-ethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-ethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O3S/c1-2-9-6-7-11-10(8-9)4-3-5-12(11)16(13,14)15/h3-8H,2H2,1H3,(H,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
JDTUSSZRMKNPJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
236.05071541

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
236.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.05071541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  12  8
13  15  8
14  15  8
5  10  8
5  6  8
5  8  8
6  13  8
6  9  8
7  12  8
7  9  8
8  14  8

$$$$