21214663
  -OEChem-05112420582D

 44 47  0     0  0  0  0  0  0999 V2000
    5.1350   -5.7319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    5.7319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -1.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.1441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    2.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    2.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    0.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    2.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    3.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    4.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    2.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    4.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5 29  1  0  0  0  0
  5 44  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 28 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21214663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OQAEAAAAAAAAAAAAAAAAASIAAAAwYAAAAAAAAAAB0AAAHwIICAAADA6BmCgyzIIABkCoA6XyWACSDAAlJwAaiAE2btgMJjLFt5uGeSjkzBHI/Ye8yPCOAABAQAABAAAAAICAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-5-[(4E)-4-[[5-(3-fluorophenyl)-2-furyl]methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-5-[(4E)-4-[[5-(3-fluorophenyl)-2-furanyl]methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-5-[(4<I>E</I>)-4-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-chloro-5-[(4E)-4-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-5-[(4E)-4-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-[(4E)-4-[[5-(3-fluorophenyl)-2-furyl]methylene]-5-keto-3-methyl-2-pyrazolin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H14ClFN2O4/c1-12-17(11-16-6-8-20(30-16)13-3-2-4-14(24)9-13)21(27)26(25-12)15-5-7-19(23)18(10-15)22(28)29/h2-11H,1H3,(H,28,29)/b17-11+

> <PUBCHEM_IUPAC_INCHIKEY>
GLCRQTOXLCLKML-GZTJUZNOSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
424.0626128

> <PUBCHEM_MOLECULAR_FORMULA>
C22H14ClFN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
424.8

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

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.0626128

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  16  8
12  18  8
14  19  8
15  21  8
16  22  8
18  23  8
19  21  8
20  25  8
20  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  30  8
28  30  8
3  14  8
3  15  8

$$$$