3152850
  -OEChem-05132417402D

 53 56  0     0  0  0  0  0  0999 V2000
    5.4071    0.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7736    0.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    4.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631    2.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    4.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    1.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    4.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585    3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    2.8609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    2.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    4.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    2.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193    1.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    3.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    2.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    2.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    3.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    4.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689    4.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.4885    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 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  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 32  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 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  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 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  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 47  1  0  0  0  0
 28 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3152850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
796

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASIEAAAwAAAAAAAAAAABwAAAHgAYAAAADQyhmAIyDIBiBECIAqXSWACCCAAkIAIaqAEGCMgMJjKEtRqCOSCk0BEIqce/7/zuAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 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 ethyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 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 ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O5/c1-4-30-22(29)14-7-5-6-13(10-14)15-8-9-16(31-15)19(17-11(2)23-25-20(17)27)18-12(3)24-26-21(18)28/h5-10,19H,4H2,1-3H3,(H2,23,25,27)(H2,24,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
USYYNNJRLKEMQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
422.15901982

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
422.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.15901982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

$$$$