6185045
  -OEChem-05072410462D

 47 50  0     0  0  0  0  0  0999 V2000
    5.1350   -4.7899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8864    2.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -0.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1301    3.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641    4.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6955    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981    3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981    2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    1.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    2.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    1.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562    0.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    3.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    1.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    4.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9350    1.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671    3.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 31  1  0  0  0  0
  4 46  1  0  0  0  0
  5 31  2  0  0  0  0
  6 32  1  0  0  0  0
  6 47  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 31  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 29  1  0  0  0  0
 25 42  1  0  0  0  0
 26 30  2  0  0  0  0
 26 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6185045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
834

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAEAAAAAAAAAAAAAAAAASIAAAAwYAAAAAAAAAAB0AAAHgIICAAADA6BmCAyzIIABkCoA6XyWACSDAAlJwAaiAE2btgMJjLFt5uGeSjkzBHI/Ye8yPCOQABAQAABAACAAICAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-6-8-19(24)18(10-15)23(30)31)11-16-7-9-20(32-16)13-2-4-14(5-3-13)22(28)29/h2-11H,1H3,(H,28,29)(H,30,31)/b17-11-

> <PUBCHEM_IUPAC_INCHIKEY>
GPVXIJOQCXDNIU-BOPFTXTBSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
450.0618639

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15ClN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
450.8

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

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.0618639

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  18  8
13  21  8
15  20  8
16  22  8
17  25  8
17  26  8
18  23  8
2  15  8
2  16  8
20  22  8
21  24  8
23  27  8
24  27  8
25  29  8
26  30  8
28  29  8
28  30  8

$$$$