53377446
  -OEChem-04262401042D

 41 44  0     0  0  0  0  0  0999 V2000
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 19  2  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADAjBngQ8wJLIEACoAzV3VACCgCAxAiAI2KE4dJgIYPLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(pyridin-2-ylmethylamino)phenyl]-1<I>H</I>-quinoxalin-2-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N4O/c25-20-19(23-17-10-3-4-11-18(17)24-20)15-8-1-2-9-16(15)22-13-14-7-5-6-12-21-14/h1-12,22H,13H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QUKFWKFKTLOOTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
328.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  19  8
13  15  8
14  16  8
15  16  8
17  22  8
18  20  8
19  21  8
20  21  8
22  23  8
23  25  8
24  25  8
3  12  8
3  9  8
4  10  8
4  8  8
5  17  8
5  24  8
6  13  8
6  7  8
7  14  8
8  12  8
9  10  8
9  18  8

$$$$