44232869
  -OEChem-05062417532D

 38 40  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
    6.3301   -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
    3.7320   -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
    6.3301   -0.8100    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
    3.7320    0.6900    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
    8.0622   -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
    5.4641    1.6900    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
    2.8660   -0.8100    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
    2.0000   -1.3100    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
    8.0622   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    8.5991   -1.1200    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
    6.0010    2.0000    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
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -2.2731    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
    1.4631   -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 17  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44232869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADAzBngQ/sJJIEACoA7Z3ZACCgC03EiAI2CG4dNiIYPrAlbGUIYhggALIyecYicCeAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[5-amino-6-[oxo(3-pyridinyl)methyl]-2-pyrazinyl]phenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(5-azanyl-6-pyridin-3-ylcarbonyl-pyrazin-2-yl)phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(5-amino-6-nicotinoyl-pyrazin-2-yl)phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N4O2/c1-11(23)12-4-2-5-13(8-12)15-10-21-18(19)16(22-15)17(24)14-6-3-7-20-9-14/h2-10H,1H3,(H2,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
HCABGCMDACLPHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
318.11167570

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.3

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

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

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.11167570

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
11  16  8
12  14  8
13  14  8
18  20  8
18  21  8
20  23  8
23  24  8
3  11  8
3  8  8
4  15  8
4  16  8
6  21  8
6  24  8
7  12  8
7  9  8
8  15  8
9  10  8

$$$$