4806098
  -OEChem-05231301312D

 33 34  0     1  0  0  0  0  0999 V2000
    3.7320   -3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4806098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHARAQAABrAiBWAQywYIAAAKAAiRCQHDCABAhAgQIiBgIZKgIICLAkZGEIAhggABIyhcQgAAOAAEAgAAAgAAAAgEAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N,3-dimethyl-N-phenyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-N,3-dimethyl-N-phenylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N,3-dimethyl-N-phenylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-N,3-dimethyl-N-phenyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-N,3-dimethyl-N-phenyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14BrNO2S/c1-11-10-13(8-9-14(11)15)19(17,18)16(2)12-6-4-3-5-7-12/h3-10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MAIWCEPZKVIBKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
338.992862

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14BrNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.23546

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)S(=O)(=O)N(C)C2=CC=CC=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)S(=O)(=O)N(C)C2=CC=CC=C2)Br

> <PUBCHEM_CACTVS_TPSA>
45.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.992862

> <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>
10  13  8
12  13  8
14  17  8
15  18  8
17  19  8
18  19  8
6  10  8
6  8  8
7  14  8
7  15  8
8  9  8
9  12  8

$$$$