24980442
  -OEChem-05122404462D

 45 47  0     0  0  0  0  0  0999 V2000
    3.7320   -3.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -4.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -2.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2306    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7306    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4071    4.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    5.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    4.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    5.7710    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  7  1  0  0  0  0
  1 13  1  0  0  0  0
  4 22  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 21  1  0  0  0  0
 11 29  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
24980442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQcQAAADAiB2AQ30YbYUAKrAiVTd3DSBDs1goA9yBkIdMqIaDLAnZGUIQxolILIyacciQCeCAAAQCAAACAQAACAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N6O5S/c1-21(2)29(27,28)14-5-3-4-13(9-14)20-17(24)12-6-7-15(16(8-12)23(25)26)22-11-18-10-19-22/h3-11H,1-2H3,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DZSWXSBAQJXPMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
416.09028881

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N6O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.09028881

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  29  8
12  28  8
12  29  8
13  14  8
13  16  8
14  15  8
15  18  8
16  20  8
17  25  8
17  26  8
18  20  8
19  21  8
19  27  8
21  25  8
26  27  8
9  11  8
9  28  8

$$$$