68651219
  -OEChem-05102413302D

 48 50  0     0  0  0  0  0  0999 V2000
   12.0263   -3.0110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.3770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263   -4.7430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5 30  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  2  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 43  1  0  0  0  0
 11 28  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 34  1  0  0  0  0
 18 26  2  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 29  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68651219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHwAQAAAADAjBnhQ/sJLIEACoAzd3dACCgC03EiAI2KG4dNiIYPrA1bGUIYhghgLIyecYicCeAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-N-methyl-6-[3-[[6-(trifluoromethyl)-3-pyridyl]methylcarbamoyl]phenyl]pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-N-methyl-6-[3-[oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-2-pyrazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-<I>N</I>-methyl-6-[3-[[6-(trifluoromethyl)pyridin-3-yl]methylcarbamoyl]phenyl]pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-amino-N-methyl-6-[3-[[6-(trifluoromethyl)pyridin-3-yl]methylcarbamoyl]phenyl]pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-N-methyl-6-[3-[[6-(trifluoromethyl)pyridin-3-yl]methylcarbamoyl]phenyl]pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-N-methyl-6-[3-[[6-(trifluoromethyl)-3-pyridyl]methylcarbamoyl]phenyl]pyrazinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17F3N6O2/c1-25-19(31)16-17(24)27-10-14(29-16)12-3-2-4-13(7-12)18(30)28-9-11-5-6-15(26-8-11)20(21,22)23/h2-8,10H,9H2,1H3,(H2,24,27)(H,25,31)(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
AHULGMQSVROFNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
430.13650829

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17F3N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1=NC(=CN=C1N)C2=CC(=CC=C2)C(=O)NCC3=CN=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1=NC(=CN=C1N)C2=CC(=CC=C2)C(=O)NCC3=CN=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.13650829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  16  8
13  19  8
14  16  8
14  20  8
15  22  8
15  23  8
18  26  8
19  21  8
20  21  8
22  24  8
24  25  8
27  28  8
7  18  8
7  27  8
8  23  8
8  25  8
9  26  8
9  28  8

$$$$