44236015
  -OEChem-04262401302D

 46 48  0     0  0  0  0  0  0999 V2000
    5.4641   -1.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1900    0.0000 N   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
   10.6603    0.6900    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
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    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
   11.5263    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.6900    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
    8.0622   -0.8100    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
    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
    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
    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
   10.6603    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4300    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
   11.2163   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    1.6900    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
    7.1962   -1.9300    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
    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 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 23  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44236015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHwAQAAAADCzBngw/sJLIEACoA7d3dACCgC03EiAI2KG4dNiIYPrAlbGUIYhglgLIyecYicCeAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-fluoro-N-isopropyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-amino-6-[oxo(3-pyridinyl)methyl]-2-pyrazinyl]-4-fluoro-N-propan-2-ylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-fluoro-<I>N</I>-propan-2-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-fluoro-N-propan-2-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-azanyl-6-pyridin-3-ylcarbonyl-pyrazin-2-yl)-4-fluoranyl-N-propan-2-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-amino-6-nicotinoyl-pyrazin-2-yl)-4-fluoro-N-isopropyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18FN5O2/c1-11(2)25-20(28)12-5-6-15(21)14(8-12)16-10-24-19(22)17(26-16)18(27)13-4-3-7-23-9-13/h3-11H,1-2H3,(H2,22,24)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BSOPTFZENRUEJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
379.14445300

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

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

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

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.14445300

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
10  17  8
11  13  8
11  18  8
16  21  8
17  19  8
18  19  8
20  22  8
24  25  8
24  26  8
25  27  8
27  28  8
5  16  8
5  20  8
6  21  8
6  22  8
8  26  8
8  28  8

$$$$