9834513
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.1962    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 16  3  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9834513

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
307

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzIYAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHwAQAAAADADBmhQ8gJLIEAC4BjF3VACCgCA1AiAI2KE4ZNgIIHrA1JGEIYhghgDIycYYAQAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-(cyanomethyl)-4-(trifluoromethyl)-3-pyridinecarboxamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_NAME>
N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(cyanomethyl)-4-(trifluoromethyl)nicotinamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)

>  <PUBCHEM_IUPAC_INCHIKEY>
RLQJEEJISHYWON-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
229.046296

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H6F3N3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
229.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N

>  <PUBCHEM_CACTVS_TPSA>
65.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.046296

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
12  14  8
6  13  8
6  14  8
8  12  8
8  9  8
9  13  8

$$$$
