44233095
  -OEChem-04182405472D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0000    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44233095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADAzhngY9sJJIEACoA7535ACCgC03EiAI2CG4dNiIYPrAlbGUIYhggALIyecYicCeAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]benzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-amino-6-[oxo(3-pyridinyl)methyl]-2-pyrazinyl]benzaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]benzaldehyde

> <PUBCHEM_IUPAC_NAME>
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]benzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-azanyl-6-pyridin-3-ylcarbonyl-pyrazin-2-yl)benzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-amino-6-nicotinoyl-pyrazin-2-yl)benzaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12N4O2/c18-17-15(16(23)13-5-2-6-19-8-13)21-14(9-20-17)12-4-1-3-11(7-12)10-22/h1-10H,(H2,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
VDOBLMVUXKCPCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
304.09602564

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.30

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

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

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.09602564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  14  8
11  17  8
14  18  8
16  19  8
16  20  8
17  18  8
19  21  8
21  23  8
3  8  8
3  9  8
4  12  8
4  15  8
6  20  8
6  23  8
7  10  8
7  11  8
8  15  8
9  12  8

$$$$