1214500
  -OEChem-05102417092D

 29 30  0     0  0  0  0  0  0999 V2000
    3.7320   -4.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5600    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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
1214500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAREAAABrAjBWgQ+wZIYUAqhAjRnR3DK0CBxGjQo2Dg4dLoIYOLgkZGUIAhggIDoyhcQgAAOAAEAgAAAgAAAAgEAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-bromo-3-methyl-phenyl)sulfonyl-5-nitro-pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine

> <PUBCHEM_IUPAC_NAME>
2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-bromanyl-3-methyl-phenyl)sulfonyl-5-nitro-pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-bromo-3-methyl-phenyl)sulfonyl-5-nitro-pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9BrN2O4S/c1-8-6-10(3-4-11(8)13)20(18,19)12-5-2-9(7-14-12)15(16)17/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQUGYQARDRNJPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
355.94664

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9BrN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)S(=O)(=O)C2=NC=C(C=C2)[N+](=O)[O-])Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)S(=O)(=O)C2=NC=C(C=C2)[N+](=O)[O-])Br

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.94664

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  16  8
11  12  8
12  14  8
13  15  8
14  15  8
16  18  8
18  19  8
19  20  8
7  10  8
7  20  8
9  11  8
9  13  8

$$$$