164807047
  -OEChem-04242409032D

 38 40  0     0  0  0  0  0  0999 V2000
    5.4641    2.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    5.5210    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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 24  2  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164807047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQYQAAADADB2AQ1EYbIEAKqAiFTNHDSABs0gIANyJkIBMiIKDKAlRGEIQhghgCIiYcYiACOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(phenylmethyl)-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(phenylmethyl)-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-4-(1,2,4-triazol-1-ylsulfonyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N4O3S/c21-16(18-10-13-4-2-1-3-5-13)14-6-8-15(9-7-14)24(22,23)20-12-17-11-19-20/h1-9,11-12H,10H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
TVHILUBYSCZKFA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
342.07866149

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N3C=NC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N3C=NC=N3

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.07866149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
10  14  8
11  13  8
12  14  8
17  18  8
17  19  8
18  21  8
19  22  8
21  23  8
22  23  8
5  20  8
5  7  8
7  24  8
8  20  8
8  24  8
9  11  8
9  12  8

$$$$
