17748379
  -OEChem-05062419402D

 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
    6.4432    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   -0.2148    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
    4.2111   -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
    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
    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
    5.5772    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
    5.5772    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    3.7852    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
    6.9745   -5.6807    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
    6.4432    4.2852    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
    6.4432    5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    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
    3.3082    1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    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
    4.1742    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
    4.1742    3.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    3.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    5.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    5.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    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 13  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 17  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 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  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>
17748379

> <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/AAAHwAYAAAADAjBnhQ98JLIEACqAzd3dACShCk1EiAd2CE4dNiIYPLA3dGUpQhonALIyacYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[6-[3-(3-pyridyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-[3-(3-pyridinyl)-5-(trifluoromethyl)-1-pyrazolyl]-3-pyridinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-[3-(3-pyridyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-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)19-9-8-16(13-26-19)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,27,30)

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

$$$$