155213280
  -OEChem-04242409032D

 34 36  0     0  0  0  0  0  0999 V2000
    4.3511    2.0559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -5.2920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389   -4.2920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -4.2920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    0.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    0.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    1.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419   -1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419   -3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    3.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    5.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 23  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMcBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHQQIQAAADACBWxw1EYYIEAKiAiJjJHDSgBswgKAdyDgoBJiIKKKAmRGEIAhgiAIIiAcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME>
1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H9F4N3O2S/c16-12-5-7-13(8-6-12)25(23,24)22-9-20-14(21-22)10-1-3-11(4-2-10)15(17,18)19/h1-9H

> <PUBCHEM_IUPAC_INCHIKEY>
ASVKVIILQGWQKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
371.03516036

> <PUBCHEM_MOLECULAR_FORMULA>
C15H9F4N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
371.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=NN(C=N2)S(=O)(=O)C3=CC=C(C=C3)F)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=NN(C=N2)S(=O)(=O)C3=CC=C(C=C3)F)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
73.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.03516036

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
11  16  8
12  17  8
12  18  8
15  22  8
16  23  8
17  20  8
18  21  8
19  20  8
19  21  8
22  24  8
23  24  8
8  14  8
8  9  8
9  13  8

$$$$
