5343230
  -OEChem-05082403092D

 34 36  0     0  0  0  0  0  0999 V2000
    5.1350   -3.4932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8864    3.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    1.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    2.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6955    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    3.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    3.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    3.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    2.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562    1.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    3.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5343230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAEAAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAAABwAAAHgIICAAADA6hmCIyzIIABkCoA63y2ACSDAAlJwAaiAE2btgMJjLFt5uGeSjkzBHI/Ye8yCCOAABAQAABAAAAAICAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11ClN2O4/c1-9-12(8-11-3-2-6-23-11)15(20)19(18-9)10-4-5-14(17)13(7-10)16(21)22/h2-8H,1H3,(H,21,22)/b12-8-

> <PUBCHEM_IUPAC_INCHIKEY>
MTLSFNWXJWBOOF-WQLSENKSSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
330.0407345

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
330.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)C1=CC2=CC=CO2)C3=CC(=C(C=C3)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=NN(C(=O)/C1=C\C2=CC=CO2)C3=CC(=C(C=C3)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.0407345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  16  8
14  18  8
16  19  8
17  20  8
18  19  8
2  17  8
2  23  8
20  22  8
22  23  8
9  13  8
9  14  8

$$$$