146673171
  -OEChem-07152006152D

 27 28  0     0  0  0  0  0  0999 V2000
    5.5242   -3.6394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -4.1463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513   -2.8260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -2.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    1.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -0.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -1.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476   -1.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    1.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    4.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 27  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146673171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAAB4AAAHwAICAAACAzBlhQyjJIIBkCqAaTyTASCDAQnsAAY2AG+XMgOZjrEtTuXWajmwBHYuceYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-1-[[5-(trifluoromethyl)-2-furyl]methyl]triazole-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-1-[[5-(trifluoromethyl)-2-furanyl]methyl]-4-triazolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]triazole-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-methyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]triazole-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,2,3-triazole-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-1-[[5-(trifluoromethyl)-2-furyl]methyl]triazole-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8F3N3O3/c1-5-8(9(17)18)14-15-16(5)4-6-2-3-7(19-6)10(11,12)13/h2-3H,4H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
MMWJTAKYNVBKFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
275.051776

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
275.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=NN1CC2=CC=C(O2)C(F)(F)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=NN1CC2=CC=C(O2)C(F)(F)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.051776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
12  15  8
13  16  8
14  16  8
4  11  8
4  14  8
7  12  8
7  8  8
8  9  8
9  15  8

$$$$
