21872641
  -OEChem-04192419402D

 37 38  0     0  0  0  0  0  0999 V2000
    7.1962   -0.8623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -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  9  1  0  0  0  0
  2 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  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 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21872641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-pentylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-pentyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-pentylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-pentylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pentylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O3S/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15(13)19(16,17)18/h5-7,9-11H,2-4,8H2,1H3,(H,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
CRNGJKGZWHDDQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
278.09766561

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.09766561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
10  15  8
12  14  8
12  16  8
13  14  8
15  18  8
16  19  8
18  19  8
7  13  8
7  9  8
9  10  8

$$$$