40733792
  -OEChem-05132416392D

 37 39  0     0  0  0  0  0  0999 V2000
    4.5981   -3.8455    0.0000 Cl  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
    4.3193    3.0902    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
    2.0000   -2.3455    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8455    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
    4.5981   -0.8455    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
    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
    5.4641   -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
    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
    6.0010   -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   -2.6555    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 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 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  8 25  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 25  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 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 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  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40733792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAEAAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAAABwAAAHwIIAAAADA6hmDIwzIIABECoA63y2ACSDAAlJwAaiAEmbtgMJjLFt5uGOSjkzBHI7Ye8yCCOAABAQAABAAAAAICAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <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)/p-1/b3-1+,12-5-

> <PUBCHEM_IUPAC_INCHIKEY>
SOXPXFNHPPANGT-AVFBQEPNSA-M

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
409.0202940

> <PUBCHEM_MOLECULAR_FORMULA>
C18H9ClF3N2O4-

> <PUBCHEM_MOLECULAR_WEIGHT>
409.7

> <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>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.0202940

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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
24  26  8
26  27  8
27  28  8
6  24  8
6  28  8

$$$$