3152411
  -OEChem-04262415532D

 47 50  0     0  0  0  0  0  0999 V2000
    5.3929    0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    2.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    0.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -4.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -4.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    4.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    4.2853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    3.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -4.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307    2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    1.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    5.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405    4.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    0.9918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    5.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    4.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    4.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    3.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    4.3487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -1.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -1.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -2.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -2.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -5.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 29  1  0  0  0  0
  4 47  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3152411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASIEAAAwAAAAAAAAAAABwAAAHgAYCAAADQyBmAAyDIBiBkCIAqXSWACCCAAkIAIaqAEGCMgMJjKEtRqCeSCk0BEIuce/y/COQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furanyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]-2-furyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N4O5/c1-9-15(18(25)23-21-9)17(16-10(2)22-24-19(16)26)14-8-7-13(29-14)11-3-5-12(6-4-11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H2,21,23,25)(H2,22,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MVKCLHVAAFTEKA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
394.12771969

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC=C(C=C3)C(=O)O)C4=C(NNC4=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC=C(C=C3)C(=O)O)C4=C(NNC4=O)C

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.12771969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
1  13  8
1  19  8
11  14  8
11  16  8
12  15  8
12  17  8
13  18  8
18  22  8
19  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  14  8
6  8  8
7  15  8
7  9  8
8  16  8
9  17  8

$$$$