164807037
  -OEChem-04242409032D

 35 37  0     0  0  0  0  0  0999 V2000
    4.9389    1.6514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -5.6965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   -4.6965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -4.6965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    2.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    1.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    0.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.8874    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3511    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927   -2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.6965    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    6.8911    1.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    3.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    1.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -1.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -1.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223    4.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    3.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  3  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 27  1  0  0  0  0
 15 22  1  0  0  0  0
 15 28  1  0  0  0  0
 16 23  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  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 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2  10   1  26  -1
M  END
> <PUBCHEM_COMPOUND_CID>
164807037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHQQIQAAADAiBWxQ10YYIEAKyAiZjZHDSgBswgqAdyDgoZJiIKKKAmZGEIAhgiAIIyAcQgAAOQAQAAAAAAACACAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H9F3N4O2S/c1-20-13-6-8-14(9-7-13)26(24,25)23-10-21-15(22-23)11-2-4-12(5-3-11)16(17,18)19/h2-10H

> <PUBCHEM_IUPAC_INCHIKEY>
AWVYLKKUOYMWHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
378.03983120

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9F3N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
378.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
[C-]#[N+]C1=CC=C(C=C1)S(=O)(=O)N2C=NC(=N2)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C-]#[N+]C1=CC=C(C=C1)S(=O)(=O)N2C=NC(=N2)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.03983120

> <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>
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
7  14  8
7  8  8
8  13  8
9  13  8
9  14  8

$$$$
