155213274
  -OEChem-04242409032D

 40 43  0     0  0  0  0  0  0999 V2000
    3.0000    0.4648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    5.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    4.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    6.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    4.4523    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  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAQIQAAADADBWwQ9kZYIEAKiAjJnZHDSgDsxgqAd2Dg4ZJiIKOLAmZGEIAhgiALIyAcQgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(4-phenylphenyl)sulfonyl-1,2,4-triazol-3-yl]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-(4-phenylphenyl)sulfonyl-1,2,4-triazol-3-yl]pyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-(4-phenylphenyl)sulfonyl-1,2,4-triazol-3-yl]pyridine

> <PUBCHEM_IUPAC_NAME>
4-[1-(4-phenylphenyl)sulfonyl-1,2,4-triazol-3-yl]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-(4-phenylphenyl)sulfonyl-1,2,4-triazol-3-yl]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(4-phenylphenyl)sulfonyl-1,2,4-triazol-3-yl]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14N4O2S/c24-26(25,23-14-21-19(22-23)17-10-12-20-13-11-17)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-14H

> <PUBCHEM_IUPAC_INCHIKEY>
WWLDAFWXWUTFJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
362.08374688

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)N3C=NC(=N3)C4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)N3C=NC(=N3)C4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.08374688

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
11  13  8
14  18  8
14  19  8
17  22  8
17  23  8
18  20  8
19  21  8
20  24  8
21  24  8
22  25  8
23  26  8
4  15  8
4  5  8
5  16  8
6  15  8
6  16  8
7  25  8
7  26  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$
