70526274
  -OEChem-05112402282D

 35 36  0     0  0  0  0  0  0999 V2000
    6.3301   -0.8623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1723    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  7  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  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  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  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>
70526274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQQQAAADACAWAAyAcAAAAKAAiBCAHBCABAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butylnaphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-1-naphthalenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butylnaphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_NAME>
2-butylnaphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butylnaphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butylnaphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2S/c1-2-3-6-12-10-9-11-7-4-5-8-13(11)14(12)18(15,16)17/h4-5,7-10H,2-3,6H2,1H3,(H2,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
RHDCGCKJHXBTCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
263.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
263.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.09799996

> <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>
10  13  8
10  15  8
11  13  8
14  17  8
15  18  8
17  18  8
5  11  8
5  7  8
7  9  8
9  10  8
9  14  8

$$$$