24818119
  -OEChem-04262417102D

 54 56  0     0  0  0  0  0  0999 V2000
    4.5981   -3.5194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -4.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4806    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    4.9641    5.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    4.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -6.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    4.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    6.0210    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 24  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  8 49  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 31  1  0  0  0  0
 10 28  1  0  0  0  0
 11 32  2  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
24818119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQcQAAADAjB2AQ30YbYUAKrAiVTd3DSBDs1goA9yBkIdMqIaDLAnZGUIQxolILIyacciQCeCAAAQCAEACAQAACAQAgAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O5S/c1-4-24(5-2)32(30,31)19-11-16(8-6-14(19)3)23-20(27)15-7-9-17(18(10-15)26(28)29)25-13-21-12-22-25/h6-13H,4-5H2,1-3H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
OXICZWYGYDPQED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
458.13723900

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

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

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

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.13723900

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  32  8
12  31  8
12  32  8
13  16  8
13  17  8
16  19  8
17  18  8
18  22  8
19  22  8
25  27  8
25  29  8
26  28  8
26  30  8
27  28  8
29  30  8
9  11  8
9  31  8

$$$$