7274515
  -OEChem-05082404192D

 46 49  0     0  0  0  0  0  0999 V2000
    5.4071   -0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    3.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7736   -0.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7385    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    3.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631    1.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    4.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    3.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    2.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    4.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    2.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    4.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193    0.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    2.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    3.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689    3.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3585    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
  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 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  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7274515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASIEAAAwAAAAAAAAAAABwAAAHgAYAAAADQyBmAAyDIBiBECIAqXSWACCCAAkIAIaqAEGCMgMJjKEtRqCOSCk0BEIqce/7/zuAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <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)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
YEEBRLYWONMNBK-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
393.11989466

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N4O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <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>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.11989466

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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

$$$$