70129149
  -OEChem-04182420242D

 47 48  0     0  0  0  0  0  0999 V2000
    5.4641   -1.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    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  9  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70129149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQQQAAADQCAWAAyAcAAAAKAAiBCAHBCABAgAAAIiBAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-diisobutylnaphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-bis(2-methylpropyl)-1-naphthalenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-bis(2-methylpropyl)naphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_NAME>
2,3-bis(2-methylpropyl)naphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(2-methylpropyl)naphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-diisobutylnaphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25NO2S/c1-12(2)9-15-11-14-7-5-6-8-16(14)18(22(19,20)21)17(15)10-13(3)4/h5-8,11-13H,9-10H2,1-4H3,(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NLLKXYVOWCMFPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
319.16060021

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
319.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC2=CC=CC=C2C(=C1CC(C)C)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC2=CC=CC=C2C(=C1CC(C)C)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.16060021

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  19  8
13  14  8
14  20  8
19  21  8
20  22  8
21  22  8
5  6  8
5  9  8
6  13  8
9  12  8

$$$$