99969
  -OEChem-05251301532D

 33 34  0     1  0  0  0  0  0999 V2000
    3.0000   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3700    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  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAQQQAAADCjBWAQyAYBAAAKAAiBCAHDCABAgAAAIiJgABIgIICKAkRGAIABgkAAIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-phenylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-phenylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(1-phenylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-phenylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-phenylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO2S/c1-12(13-8-4-2-5-9-13)15-18(16,17)14-10-6-3-7-11-14/h2-12,15H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WFKSWLOBWYMBJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
261.08235

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
261.3394

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NS(=O)(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)NS(=O)(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
54.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.08235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
11  16  8
12  17  8
13  15  8
14  15  8
16  18  8
17  18  8
5  19  3
6  10  8
6  9  8
8  11  8
8  12  8
9  13  8

$$$$