5343
  -OEChem-04182403592D

 33 34  0     0  0  0  0  0  0999 V2000
    3.0000    0.1550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -4.1550    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  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAQQQAAACAiBVwAz8ZZIEAKgASZiZHDCgDkhAqAJmDgwZJiIKCLA2dGEJAhokALIyCcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-<I>N</I>-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
YZMCKZRAOLZXAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
278.08374688

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.08374688

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

$$$$