1824314
  -OEChem-05122402312D

 38 40  0     0  0  0  0  0  0999 V2000
    3.5913    1.7176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    1.2108    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -0.1095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820    4.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    4.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    5.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    5.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    1.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    2.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4835    2.8641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    4.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    6.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    5.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4516    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 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  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 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  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  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 24 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  END
> <PUBCHEM_COMPOUND_CID>
1824314

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAAAAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAAABwAAAHwAICAAADAyhmBIwzIIABkCoA63y2ACSDAAlIgAaiAEmbNgMJjLEtZuGeSjkzBHI+Ye8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4<I>E</I>)-4-[(<I>E</I>)-3-(furan-2-yl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

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

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

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

> <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)/b6-2+,14-8+

> <PUBCHEM_IUPAC_INCHIKEY>
KGQOXNCSLLHZTQ-BOAPOFAJSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
376.06709132

> <PUBCHEM_MOLECULAR_FORMULA>
C18H11F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.3

> <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(=C/C=C/C3=CC=CO3)/C(=N2)C(F)(F)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.06709132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
12  14  8
12  15  8
14  18  8
15  19  8
18  20  8
19  20  8
24  25  8
25  26  8
26  27  8
5  24  8
5  27  8

$$$$