53313054
  -OEChem-05122415432D

 45 46  0     0  0  0  0  0  0999 V2000
    3.3665    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    6.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    6.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    8.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    9.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    5.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  2  0  0  0  0
  6 31  1  0  0  0  0
  6 45  1  0  0  0  0
  7 31  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 27  1  0  0  0  0
 11 29  2  0  0  0  0
 12 25  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53313054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHwAQCAAADAzBnhQ9uJJIEgCoA7f3fACCgC03EiAI2CG4dNiIYPrAlbGUIYhggALIyecYicCeAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-amino-6-[oxo(3-pyridinyl)methyl]-2-pyrazinyl]benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-azanyl-6-pyridin-3-ylcarbonyl-pyrazin-2-yl)benzamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-amino-6-nicotinoyl-pyrazin-2-yl)benzamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N5O2.C2HF3O2/c18-16-14(15(23)12-5-2-6-20-8-12)22-13(9-21-16)10-3-1-4-11(7-10)17(19)24;3-2(4,5)1(6)7/h1-9H,(H2,18,21)(H2,19,24);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
AQKIZNIGOOPCQB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
433.09978843

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14F3N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
433.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)C(=O)N)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)C(=O)N)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.09978843

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  27  8
11  29  8
13  15  8
13  18  8
14  19  8
15  17  8
16  20  8
17  21  8
18  22  8
21  22  8
24  26  8
24  27  8
26  28  8
28  29  8
8  14  8
8  16  8
9  19  8
9  20  8

$$$$