3566246
  -OEChem-05251305442D

 37 38  0     0  0  0  0  0  0999 V2000
    8.0622    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3566246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgRQQAABrATB2gY/t5JIFAKgAjJnZHDCiDkxICQI2DouTLiMJuLEsZuEMChkwBPI6jfQQAAMAQAABAAAIAACAAAIAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-bromo-3-methyl-2-pyridyl)-2,5-dimethoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-bromo-3-methyl-2-pyridinyl)-2,5-dimethoxybenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(5-bromo-3-methylpyridin-2-yl)-2,5-dimethoxybenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-bromanyl-3-methyl-pyridin-2-yl)-2,5-dimethoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-bromo-3-methyl-2-pyridyl)-2,5-dimethoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15BrN2O4S/c1-9-6-10(15)8-16-14(9)17-22(18,19)13-7-11(20-2)4-5-12(13)21-3/h4-8H,1-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
KZLNEJRMFYIKLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
385.99359

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15BrN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.2489

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CN=C1NS(=O)(=O)C2=C(C=CC(=C2)OC)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CN=C1NS(=O)(=O)C2=C(C=CC(=C2)OC)OC)Br

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.99359

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  14  8
12  13  8
13  17  8
14  16  8
15  16  8
17  19  8
19  20  8
8  12  8
8  20  8
9  10  8
9  11  8

$$$$