23282244
  -OEChem-05112422522D

 49 50  0     0  0  0  0  0  0999 V2000
    5.4641   -2.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.4050    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 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 21  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 22  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 23  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23282244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4-tripropylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4-tripropyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4-tripropylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
2,3,4-tripropylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4-tripropylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4-tripropylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3S/c1-4-9-14-15(10-5-2)17(11-6-3)19(23(20,21)22)18-13-8-7-12-16(14)18/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
QBVUJLCYWCECLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
334.16026586

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)CCC)CCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)CCC)CCC

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.16026586

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  18  8
17  19  8
18  20  8
19  20  8
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8
9  17  8

$$$$