5452284
  -OEChem-04252409092D

 44 47  0     0  0  0  0  0  0999 V2000
    5.1350   -4.2899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    4.2899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8864    2.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -0.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6955    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    2.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    2.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    1.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562    0.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    4.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9350    2.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9350    4.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  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  1  0  0  0  0
 20 26  2  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  2  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 30  1  0  0  0  0
 27 41  1  0  0  0  0
 28 30  2  0  0  0  0
 28 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5452284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAGAAAAAAAAAAAAAAAAASIAAAAwYAAAAAAAAAAB0AAAHgIICAAADA6BmCAyzIIABkCoA6XyWACSDAAlJwAaiAE2btgMJjLFt5uGeSjkzBHI/Ye8yPCOAABAQAABAAAAAICAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H14Cl2N2O4/c1-12-16(11-14-7-9-20(30-14)15-4-2-3-5-18(15)23)21(27)26(25-12)13-6-8-19(24)17(10-13)22(28)29/h2-11H,1H3,(H,28,29)/b16-11-

> <PUBCHEM_IUPAC_INCHIKEY>
QBBRWZPFXSZASJ-WJDWOHSUSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
440.0330623

> <PUBCHEM_MOLECULAR_FORMULA>
C22H14Cl2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
441.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)C1=CC2=CC=C(O2)C3=CC=CC=C3Cl)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=C3Cl)C4=CC(=C(C=C4)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.0330623

> <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

$$$$