19920780
  -OEChem-05142401042D

 34 35  0     0  0  0  0  0  0999 V2000
    4.5981   -1.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.3450    0.0000 O   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
    3.7320    1.1550    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    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    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    1.6550    0.0000 C   0  0  0  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
    6.3580   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    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
    7.2641    0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2750    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
    2.6540    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -0.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.6550    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  7  1  0  0  0  0
  2 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19920780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-diethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-diethyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-diethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
2,3-diethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-diethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-diethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3S/c1-3-10-9-11-7-5-6-8-13(11)14(12(10)4-2)18(15,16)17/h5-9H,3-4H2,1-2H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
ZLFUXLIHMADVAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
264.08201554

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
264.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=CC=CC=C2C(=C1CC)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=CC=CC=C2C(=C1CC)S(=O)(=O)O

> <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>
13  17  8
14  18  8
17  18  8
5  6  8
5  7  8
6  11  8
7  8  8
8  13  8
8  9  8
9  11  8
9  14  8

$$$$