53451570
  -OEChem-05062412562D

 37 39  0     0  0  0  0  0  0999 V2000
    4.3193    3.0902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    3.3114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    1.9146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9318    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8455    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627    3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    2.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8454    3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337    3.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    1.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160    3.7733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105    1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    2.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3823    3.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  3  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  3  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53451570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAAAAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAAABwAAAHwAIAAAADAyhmBIwzIIABECoA63y2ACSDAAlIgAaiAEmbNgMJjLEtZuGOSjkzBHI6Ye8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-[3-(2-furyl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[3-(2-furanyl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)-1-pyrazolyl]benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-[3-(furan-2-yl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
3-[4-[3-(furan-2-yl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[3-(furan-2-yl)prop-2-enylidene]-5-oxidanylidene-3-(trifluoromethyl)pyrazol-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[3-(2-furyl)prop-2-enylidene]-5-keto-3-(trifluoromethyl)-2-pyrazolin-1-yl]benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H11F3N2O4/c19-18(20,21)15-14(8-2-6-13-7-3-9-27-13)16(24)23(22-15)12-5-1-4-11(10-12)17(25)26/h1-10H,(H,25,26)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
KGQOXNCSLLHZTQ-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
375.05926629

> <PUBCHEM_MOLECULAR_FORMULA>
C18H10F3N2O4-

> <PUBCHEM_MOLECULAR_WEIGHT>
375.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=N2)C(F)(F)F)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=N2)C(F)(F)F)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.05926629

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  1
12  14  8
12  16  8
14  18  8
16  19  8
18  20  8
19  20  8
21  22  1
23  25  8
25  26  8
26  27  8
5  23  8
5  27  8

$$$$