49795798
  -OEChem-04262407382D

 49 52  0     0  0  0  0  0  0999 V2000
    9.4192    0.4105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    3.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9545    2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    4.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    4.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    1.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    1.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666    3.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2073    3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5441    1.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  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 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHwAYAAAADCjBmgw9sJPIEACqAjN3dACShCM1giAd2CE4ZNiIIPrA3dGEpYh4nwLIyccYiQCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-fluoro-N-[2-[1-(pyridine-3-carbonyl)-4-piperidyl]pyrazol-3-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-fluoro-N-[2-[1-[oxo(3-pyridinyl)methyl]-4-piperidinyl]-3-pyrazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-fluoro-<I>N</I>-[2-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-fluoro-N-[2-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-fluoranyl-N-[2-(1-pyridin-3-ylcarbonylpiperidin-4-yl)pyrazol-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-fluoro-N-[2-(1-nicotinoyl-4-piperidyl)pyrazol-3-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20FN5O2/c22-17-5-1-3-15(13-17)20(28)25-19-6-10-24-27(19)18-7-11-26(12-8-18)21(29)16-4-2-9-23-14-16/h1-6,9-10,13-14,18H,7-8,11-12H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AWVCFMVTZARSFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
393.16010306

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1N2C(=CC=N2)NC(=O)C3=CC(=CC=C3)F)C(=O)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1N2C(=CC=N2)NC(=O)C3=CC(=CC=C3)F)C(=O)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
80.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.16010306

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  16  8
16  17  8
18  19  8
18  21  8
19  23  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
5  14  8
5  6  8
6  17  8
8  21  8
8  24  8

$$$$