245059
  -OEChem-06181320142D

 32 33  0     0  0  0  0  0  0999 V2000
    6.4641    1.6550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
245059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHARQQAABrAiBWAAywYBAAAKAAiRCQHDCABAgAgQIiBgAZKgIICKAkZGAIABgkAAIyhcQgAAOCAQAAAEAgAAQCAAAAgEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N-(3-bromo-4-methyl-phenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N-(3-bromo-4-methylphenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-amino-N-(3-bromo-4-methylphenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-N-(3-bromanyl-4-methyl-phenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N-(3-bromo-4-methyl-phenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13BrN2O2S/c1-9-2-5-11(8-13(9)14)16-19(17,18)12-6-3-10(15)4-7-12/h2-8,16H,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PLMVARWIHJXECT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
339.988111

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
341.22352

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

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

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.988111

> <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  17  8
11  14  8
12  15  8
13  14  8
13  15  8
16  18  8
17  18  8
7  10  8
7  9  8
8  11  8
8  12  8
9  16  8

$$$$