155213271
  -OEChem-04242409032D

 45 48  0     0  0  0  0  0  0999 V2000
    3.0000   -0.3442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    4.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    6.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    3.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    2.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    5.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    3.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -6.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -6.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    6.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    6.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    6.0921    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  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  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 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 34  1  0  0  0  0
 19 26  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgQIQAAADASB2wY3F4YIFAKiAiJjJHDSiBswoKAdyDguDJiMLqKEuRuEMChkyBMIqAeQ0MIOsAAAAAAAAABgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O3S/c1-27-19-11-7-18(8-12-19)21-22-15-24(23-21)28(25,26)20-13-9-17(10-14-20)16-5-3-2-4-6-16/h2-15H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KPJVQDWZAVSQNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
391.09906259

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NN(C=N2)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NN(C=N2)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.09906259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  20  8
17  21  8
18  25  8
19  26  8
20  22  8
21  23  8
22  24  8
23  24  8
25  27  8
26  27  8
5  16  8
5  6  8
6  15  8
7  15  8
7  16  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$
