4031872
  -OEChem-06191306552D

 41 44  0     0  0  0  0  0  0999 V2000
    2.0000   -1.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4031872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHwAQAAAADAjBngw8wJLIEACoAzV3VACCgCAxAiAI2KE4dJgIYPLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-fluoro-2-(2-pyridylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-fluoro-2-(2-pyridinylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[5-fluoro-2-(pyridin-2-ylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-fluoranyl-2-(pyridin-2-ylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-fluoro-2-(2-pyridylmethylamino)phenyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15FN4O/c21-13-8-9-16(23-12-14-5-3-4-10-22-14)15(11-13)19-20(26)25-18-7-2-1-6-17(18)24-19/h1-11,23H,12H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
PNYTWKYFIUHHCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
346.122989

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
346.357703

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=O)C(=N2)C3=C(C=CC(=C3)F)NCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=O)C(=N2)C3=C(C=CC(=C3)F)NCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.122989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  19  8
11  20  8
14  16  8
15  17  8
16  17  8
18  23  8
19  21  8
20  22  8
21  22  8
23  24  8
24  26  8
25  26  8
4  10  8
4  13  8
5  11  8
5  9  8
6  18  8
6  25  8
7  14  8
7  8  8
8  15  8
9  13  8

$$$$