3151564
  -OEChem-05112408332D

 44 47  0     0  0  0  0  0  0999 V2000
    6.2019   -4.7385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929   -0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    4.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    3.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    0.8003    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
    4.2118    3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -1.7385    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
    5.3359   -2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -3.2385    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
    5.7307    1.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    1.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    4.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    0.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405    4.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    4.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    3.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -1.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -1.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -3.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -3.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3151564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAASIEAAAwAAAAAAAAAAABwAAAHwAYAAAADQyBmAgyBIBiBECIAqVSUACCCAAkIAIaqAEGCMgMJjKEtRqCOSCk0BEIqce/y/COAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17FN4O3/c1-9-15(18(25)23-21-9)17(16-10(2)22-24-19(16)26)14-8-7-13(27-14)11-3-5-12(20)6-4-11/h3-8,17H,1-2H3,(H2,21,23,25)(H2,22,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IACRSNRLSUSVQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
368.12846858

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17FN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC=C(C=C3)F)C4=C(NNC4=O)C

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.12846858

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  13  8
10  15  8
11  14  8
11  16  8
12  17  8
17  21  8
18  21  8
2  12  8
2  18  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  13  8
5  7  8
6  14  8
6  8  8
7  15  8
8  16  8

$$$$