42583863
  -OEChem-05062408492D

 46 49  0     0  0  0  0  0  0999 V2000
    4.5981   -3.4932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0211   -2.1807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -1.4105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -0.9947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    1.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    0.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9932    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    2.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631    3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8527    1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959    1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2290   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337    3.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    4.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    3.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    3.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    3.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    2.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    0.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816    2.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487   -0.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1855    1.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  7 33  1  0  0  0  0
  8 33  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 21  1  0  0  0  0
 14 22  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 32  1  0  0  0  0
 26 30  2  0  0  0  0
 26 43  1  0  0  0  0
 27 31  2  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 46  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
42583863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAEAAAAAAAAAAAAAAAAASIAAAAwYAAAAAAAAAAB0AAAHwIIAAAADA6BmDAyzIIABECoA6XyWACSDAAlJwAaiAE2btgMJjLFt5uGOSjkzBHI7Ye8yPCOAABCQAABAAAAAISAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]-2-furyl]methylene]pyrazol-1-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]-2-furanyl]methylidene]-1-pyrazolyl]benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-5-[(4<I>Z</I>)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-5-[(4Z)-3-methyl-5-oxidanylidene-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-[(4Z)-5-keto-3-methyl-4-[[5-[3-(trifluoromethyl)phenyl]-2-furyl]methylene]-2-pyrazolin-1-yl]benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H14ClF3N2O4/c1-12-17(21(30)29(28-12)15-5-7-19(24)18(10-15)22(31)32)11-16-6-8-20(33-16)13-3-2-4-14(9-13)23(25,26)27/h2-11H,1H3,(H,31,32)/p-1/b17-11-

> <PUBCHEM_IUPAC_INCHIKEY>
QMRZCFOVKCCFKU-BOPFTXTBSA-M

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
473.0515941

> <PUBCHEM_MOLECULAR_FORMULA>
C23H13ClF3N2O4-

> <PUBCHEM_MOLECULAR_WEIGHT>
473.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)C1=CC2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F)C4=CC(=C(C=C4)Cl)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=NN(C(=O)/C1=C\C2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F)C4=CC(=C(C=C4)Cl)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.0515941

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  22  8
14  24  8
16  19  8
17  20  8
18  23  8
18  26  8
19  20  8
22  27  8
23  25  8
24  28  8
25  29  8
26  30  8
27  31  8
28  31  8
29  30  8
5  16  8
5  17  8

$$$$