70447042
  -OEChem-04192418212D

 44 44  0     0  0  0  0  0  0999 V2000
   10.6603    0.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    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
    8.0622   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   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
    9.7942   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6550    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
   11.5263   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  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  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70447042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQQQAAADACAWAAyAYAAAAKAAiBCAHBCABAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nonylbenzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-nonylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nonylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
2-nonylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nonylbenzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-nonylbenzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H25NO2S/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19(16,17)18/h9-10,12-13H,2-8,11H2,1H3,(H2,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
UZCCJHXHAONKSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
283.16060021

> <PUBCHEM_MOLECULAR_FORMULA>
C15H25NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
283.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=CC=CC=C1S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=CC=CC=C1S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.16060021

> <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>
12  14  8
12  15  8
14  17  8
15  18  8
17  19  8
18  19  8

$$$$