5760601
  -OEChem-04262411482D

 56 59  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
   13.1301    3.2899    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
   12.2641    4.7899    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
    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
    7.7173    0.5874    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
    4.0472    1.5580    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
    6.0010   -2.2899    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
   11.3981    3.2899    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
   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
   13.9961    3.7899    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
    5.1350   -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
   14.8622    3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9961    4.7899    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
    5.9706    2.1244    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
    9.1562    0.3805    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
    3.7320   -1.9799    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
    9.1291    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
   13.4592    4.0999    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
   14.5522    2.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3991    2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1722    3.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6161    4.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9961    5.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761    4.7899    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
  1 31  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  2  0  0  0  0
  5 32  2  0  0  0  0
  6 35  1  0  0  0  0
  6 56  1  0  0  0  0
  7 35  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 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  1  0  0  0  0
 21 42  1  0  0  0  0
 22 30  2  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  2  0  0  0  0
 26 35  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5760601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
894

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAASIAAAAwYAAAAAAAAAAB0AAAHgIICAAADB6hmCIyzIIABkCoA6XyWACSDAAlJwAaiAE2btgMJjLFt5uGeSjkzBHI/Ye8yPCOQABAQAABAACAAICAAAIAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-5-[(4<I>Z</I>)-3-methyl-5-oxo-4-[[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21ClN2O6/c1-14(2)34-26(33)17-6-4-16(5-7-17)23-11-9-19(35-23)13-20-15(3)28-29(24(20)30)18-8-10-22(27)21(12-18)25(31)32/h4-14H,1-3H3,(H,31,32)/b20-13-

> <PUBCHEM_IUPAC_INCHIKEY>
PGZITTUQJORWEX-MOSHPQCFSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
492.1088141

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21ClN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
492.9

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.1088141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  21  8
13  22  8
15  18  8
16  19  8
17  23  8
17  24  8
18  19  8
2  15  8
2  16  8
21  26  8
22  30  8
23  27  8
24  28  8
25  27  8
25  28  8
26  31  8
30  31  8

$$$$