1016021
  -OEChem-04252410502D

 44 47  0     0  0  0  0  0  0999 V2000
    5.1350   -5.6289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.7234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.5969    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    1.2302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546    3.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147    5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    0.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    2.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    3.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    5.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    3.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231    6.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083    4.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    5.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  2  0  0  0  0
  7 29  1  0  0  0  0
  7 44  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 27 30  1  0  0  0  0
 27 39  1  0  0  0  0
 28 31  2  0  0  0  0
 28 40  1  0  0  0  0
 30 32  2  0  0  0  0
 30 41  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1016021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
810

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAEAAAAAAAAAAAAAAAAASIAAAAwYAAAAAAAAAAB0AAAHwIICAAADA6BmDAwzIIABkCoA6XyWACSDAAlJwAaiAEmbtgMJjLFt5uGeSjkzBHI/Ye8yPCOAABAQAABAAAAAICAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-5-[(4E)-5-oxo-4-[(5-phenyl-2-furyl)methylene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-5-[(4E)-5-oxo-4-[(5-phenyl-2-furanyl)methylidene]-3-(trifluoromethyl)-1-pyrazolyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-5-[(4<I>E</I>)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-chloro-5-[(4E)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-5-[(4E)-5-oxidanylidene-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-[(4E)-5-keto-4-[(5-phenyl-2-furyl)methylene]-3-(trifluoromethyl)-2-pyrazolin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11+

> <PUBCHEM_IUPAC_INCHIKEY>
RSLFQCNAOMQAIH-LFIBNONCSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
460.0437690

> <PUBCHEM_MOLECULAR_FORMULA>
C22H12ClF3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
460.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=NN(C3=O)C4=CC(=C(C=C4)Cl)C(=O)O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=C(O2)/C=C/3\C(=NN(C3=O)C4=CC(=C(C=C4)Cl)C(=O)O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.0437690

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
14  17  8
14  20  8
16  21  8
17  22  8
18  23  8
20  25  8
21  23  8
22  26  8
24  27  8
24  28  8
25  26  8
27  30  8
28  31  8
30  32  8
31  32  8
5  16  8
5  18  8

$$$$