155213743
  -OEChem-04242409032D

 32 34  0     0  0  0  0  0  0999 V2000
    3.0000   -0.1934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    4.1056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    4.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    2.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    4.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    5.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -4.1564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -5.2303    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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQIQAAACASF0wa3F4YIFAqmACJjJHDTiJswqLBdyDguDJiMLqKkuRuEMChkyBMoqAeQQAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-methoxyphenyl)sulfonyl-3-(2-thienyl)-1,2,4-triazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME>
1-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-1,2,4-triazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-1,2,4-triazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methoxyphenyl)sulfonyl-3-(2-thienyl)-1,2,4-triazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3O3S2/c1-19-10-4-6-11(7-5-10)21(17,18)16-9-14-13(15-16)12-3-2-8-20-12/h2-9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NPLQXHMWVIWQHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
321.02418357

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2C=NC(=N2)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2C=NC(=N2)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.02418357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
11  15  8
14  16  8
15  16  8
17  18  8
18  19  8
19  20  8
2  17  8
2  20  8
6  13  8
6  7  8
7  12  8
8  12  8
8  13  8
9  10  8
9  11  8

$$$$
