53313071
  -OEChem-05102410102D

 48 49  0     0  0  0  0  0  0999 V2000
    3.5311    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.9860    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
    4.8671    7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    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    7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.9860    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
    0.5369    7.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.4860    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
    6.5991    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    7.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    7.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    9.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   10.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    7.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   10.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    4.9860    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
    7.2191    4.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6 32  1  0  0  0  0
  6 48  1  0  0  0  0
  7 32  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  2  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 38  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 28  2  0  0  0  0
 25 39  1  0  0  0  0
 26 29  1  0  0  0  0
 27 40  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53313071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHwAQCAAADAzBnhQ/+JLIEgCoA7f3fACCgC03EiAI2CG4dNiIYPrAlbGUIYhglALIyecYgYAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(5-azanyl-6-pyridin-3-ylcarbonyl-pyrazin-2-yl)phenyl]ethanamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(5-amino-6-nicotinoyl-pyrazin-2-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N5O2.C2HF3O2/c1-11(24)22-14-6-2-4-12(8-14)15-10-21-18(19)16(23-15)17(25)13-5-3-7-20-9-13;3-2(4,5)1(6)7/h2-10H,1H3,(H2,19,21)(H,22,24);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
CSBILHDLVVDHKL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
447.11543849

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16F3N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
447.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.11543849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  21  8
10  22  8
12  27  8
12  30  8
13  15  8
13  17  8
14  21  8
15  16  8
16  19  8
17  20  8
18  22  8
19  20  8
24  25  8
24  27  8
25  28  8
28  30  8
8  14  8
8  18  8

$$$$