50899467
  -OEChem-05092402152D

 44 47  0     0  0  0  0  0  0999 V2000
    2.6420    2.9446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.0425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    2.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -2.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800    5.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    5.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -5.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    3.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    0.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    3.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    5.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978    4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389    6.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -3.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -3.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -5.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -5.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -6.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 37  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  2  0  0  0  0
 27 41  1  0  0  0  0
 28 30  2  0  0  0  0
 28 42  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50899467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB/AAAHwAYAAAADAjBnhQ98JLIEACqAzd3dACShCk1EiAZ2CE4dNiIYPLA3dGUpQhonQLIyacYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-[3-(3-pyridyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[3-(3-pyridinyl)-5-(trifluoromethyl)-1-pyrazolyl]-2-pyridinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[3-(3-pyridyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
GAWPXOIHRKJZND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
409.11504457

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC=C(C=C2)N3C(=CC(=N3)C4=CN=CC=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC=C(C=C2)N3C(=CC(=N3)C4=CN=CC=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.11504457

> <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>
10  13  8
11  13  8
12  16  8
12  17  8
14  20  8
14  21  8
16  19  8
18  19  8
20  23  8
23  25  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  10  8
5  6  8
6  11  8
7  17  8
7  18  8
9  21  8
9  25  8

$$$$