3152413
  -OEChem-05102423472D

 50 53  0     0  0  0  0  0  0999 V2000
    5.3929    0.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    0.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -4.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -4.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    4.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    4.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    1.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    4.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    4.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -5.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    5.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405    4.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    1.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    0.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    5.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    5.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    4.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    4.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    4.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -1.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -1.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -2.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -2.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479   -5.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -6.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -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 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 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 37  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 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  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>
3152413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASIEAAAwAAAAAAAAAAABwAAAHgAYAAAADQyBmAIyDIBiBECIAqXSWACCCAAkIAIaqAEGCMgMJjKEtRqCOSCk0BEIqce/y/COQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 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 methyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 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 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)15-9-8-14(30-15)12-4-6-13(7-5-12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PBHGPBFYTOSLSJ-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=C(C=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=C(C=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  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

$$$$