5455163
  -OEChem-04182420472D

 38 40  0     0  0  0  0  0  0999 V2000
    5.1350   -5.2966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.0558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.2645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    1.5626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -1.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    3.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971    3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971    4.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    5.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    0.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145    2.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    2.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    4.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    5.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    5.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  2  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7 24  1  0  0  0  0
  7 38  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 27 36  1  0  0  0  0
 28 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5455163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAEAAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAAABwAAAHwIICAAADA6hmDIwzIIABkCoA63y2ACSDAAlJwAaiAEmbtgMJjLFt5uGeSjkzBHI/Ye8yCCOAABAQAABAAAAAICAAAIAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H10ClF3N2O4/c19-14-7-6-10(9-13(14)17(26)27)24-16(25)12(15(23-24)18(20,21)22)5-1-3-11-4-2-8-28-11/h1-9H,(H,26,27)/b3-1+,12-5+

> <PUBCHEM_IUPAC_INCHIKEY>
SOXPXFNHPPANGT-MPQOSVQESA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
410.0281190

> <PUBCHEM_MOLECULAR_FORMULA>
C18H10ClF3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
410.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)C=CC=C2C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)/C=C/C=C/2\C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.0281190

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  15  8
12  16  8
15  19  8
16  20  8
19  21  8
20  21  8
25  26  8
26  27  8
27  28  8
6  25  8
6  28  8

$$$$