4294121
  -OEChem-04192414392D

 34 36  0     0  0  0  0  0  0999 V2000
    5.1350   -4.4353    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    3.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    2.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161    3.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    4.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    1.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    2.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    2.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    1.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    3.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    5.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    4.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2453    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  3  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>
4294121

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-[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)

> <PUBCHEM_IUPAC_INCHIKEY>
MTLSFNWXJWBOOF-UHFFFAOYSA-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>
CC1=NN(C(=O)C1=CC2=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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
8  12  1
9  13  8
9  14  8

$$$$