3151565
  -OEChem-05082422192D

 47 50  0     0  0  0  0  0  0999 V2000
    5.4071    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    4.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7736   -0.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    3.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631    1.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    4.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    1.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    2.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    2.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    4.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    4.8935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193    0.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    2.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    3.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689    3.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8935    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 21  1  0  0  0  0
 15 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  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 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3151565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASIEAAAwAAAAAAAAAAABwAAAHgAYCAAADQyBmAAyDIBiBkCIAqXSWACCCAAkIAIaqAEGCMgMJjKEtRqCeSCk0BEIuce/7/zuAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[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)14-7-6-13(29-14)11-4-3-5-12(8-11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H2,21,23,25)(H2,22,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
YEEBRLYWONMNBK-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(=CC=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(=CC=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  20  8
19  20  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

$$$$