1893730
  -OEChem-10101305022D

 47 51  0     0  0  0  0  0  0999 V2000
    3.6030   -1.5374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    5.5374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    1.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    1.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    5.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    4.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -5.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    1.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -4.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -4.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    2.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    2.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879   -1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369   -0.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -5.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -6.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -5.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 25  2  0  0  0  0
 16 22  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 29  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  2  0  0  0  0
 24 39  1  0  0  0  0
 25 30  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 42  1  0  0  0  0
 29 30  2  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1893730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix/gAAHAQQQAAADAiBXgAz8bLIEAKgAyZiZHDCgD0hEiAJmDgwdJiIYOLA2dGUJAhokALIyCcQgAAOEACAAAQAACAgAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2,1,3-benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-N-[3-(piazthiol-5-ylamino)quinoxalin-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MQMKRQLTIWPEDM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
448.077616

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N6O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.52074

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.077616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  8
11  13  8
12  17  8
12  18  8
14  15  8
14  23  8
15  25  8
16  22  8
16  24  8
17  20  8
18  21  8
19  20  8
19  21  8
2  10  8
2  9  8
22  26  8
23  29  8
24  28  8
25  30  8
26  27  8
27  28  8
29  30  8
7  11  8
7  14  8
8  13  8
8  15  8
9  26  8

$$$$