53313057
  -OEChem-04232402362D

 42 43  0     0  0  0  0  0  0999 V2000
    3.7996    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    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
    5.0316    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    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
    5.7331    6.4860    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
    7.4651    6.4860    0.0000 N   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    7.9860    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
    2.2690    9.4860    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
    4.0010    9.4860    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
    4.8671    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
    6.5991    6.9860    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
    3.2996    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.3660    0.0000 C   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
    5.7331    9.1060    0.0000 H   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
    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
    8.0021    6.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5 29  1  0  0  0  0
  5 42  1  0  0  0  0
  6 29  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 23  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 24 26  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53313057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYAAAAAAAAAAAAAAAAAAAAAAAAAsWLAAAAAAAAAB+AAAHwAQCAAADAzBnhQ9uJJIEgCoA7b3bACCgC03EiAI2CG4dNiIYPrA1bGUIYhgkALIyecYgQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-amino-6-(6-amino-3-pyridyl)pyrazin-2-yl]-(3-pyridyl)methanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[3-amino-6-(6-amino-3-pyridinyl)-2-pyrazinyl]-(3-pyridinyl)methanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-amino-6-(6-aminopyridin-3-yl)pyrazin-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
[3-amino-6-(6-aminopyridin-3-yl)pyrazin-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-azanyl-6-(6-azanylpyridin-3-yl)pyrazin-2-yl]-pyridin-3-yl-methanone;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-amino-6-(6-amino-3-pyridyl)pyrazin-2-yl]-(3-pyridyl)methanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N6O.C2HF3O2/c16-12-4-3-9(7-19-12)11-8-20-15(17)13(21-11)14(22)10-2-1-5-18-6-10;3-2(4,5)1(6)7/h1-8H,(H2,16,19)(H2,17,20);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
CDSMQTABKMMXFV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
406.10012278

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13F3N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C(=O)C2=NC(=CN=C2N)C3=CN=C(C=C3)N.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)C(=O)C2=NC(=CN=C2N)C3=CN=C(C=C3)N.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.10012278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  25  8
11  27  8
13  19  8
14  20  8
14  21  8
15  16  8
18  24  8
18  25  8
20  22  8
22  23  8
24  26  8
26  27  8
7  13  8
7  15  8
8  16  8
8  19  8
9  21  8
9  23  8

$$$$