2932188
  -OEChem-04262416592D

 53 56  0     0  0  0  0  0  0999 V2000
    5.3929    0.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    3.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    0.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -4.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -4.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    5.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    4.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    1.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    4.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    3.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    3.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    4.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -3.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -5.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -5.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307    2.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    5.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405    5.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    1.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    0.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    5.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    5.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    4.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    4.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    4.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    4.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -2.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -2.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -5.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -5.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240   -6.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709   -6.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -5.2016    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 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  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>
2932188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
788

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASIEAAAwAAAAAAAAAAABwAAAHgAYAAAADQyhmAIyDIBiBECIAqXSWACCCAAkIAIaqAEGCMgMJjKEtRqCOSCk0BEIqce/y/COQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[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)14-7-5-13(6-8-14)15-9-10-16(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>
OOZIXLOMZFOPLC-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=C(C=C1)C2=CC=C(O2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=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

$$$$