3152845
  -OEChem-04252408052D

 50 53  0     0  0  0  0  0  0999 V2000
    5.4071    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7736   -0.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    3.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631    2.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    4.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    1.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    2.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    4.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    2.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    4.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193    0.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    3.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    4.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689    3.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5254    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 30  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 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  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 31  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 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  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 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  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 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3152845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
780

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASIEAAAwAAAAAAAAAAABwAAAHgAYAAAADQyBmAIyDIBiBECIAqXSWACCCAAkIAIaqAEGCMgMJjKEtRqCOSCk0BEIqce/7/zuAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 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]benzoic acid methyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 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]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O5/c1-10-16(19(26)24-22-10)18(17-11(2)23-25-20(17)27)15-8-7-14(30-15)12-5-4-6-13(9-12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XHCYOXYTVCQWBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
408.14336975

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

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

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.14336975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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

$$$$