867021
  -OEChem-05072415152D

 42 45  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
    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
    5.5321    1.5600    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
    7.2641   -1.4400    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
    4.6660    2.0600    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
    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
    4.6660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5600    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
    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
    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
    4.9951    0.2500    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
    5.2030    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9400    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
    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  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  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  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  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 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
867021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAjBmAQwwILAAACoAyVyVACCAAAhAgAIiIEodJgIYLLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[(phenylmethyl)amino]phenyl]-1H-quinoxalin-2-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O/c25-21-20(23-18-12-6-7-13-19(18)24-21)16-10-4-5-11-17(16)22-14-15-8-2-1-3-9-15/h1-13,22H,14H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CZCLEQLRICNVOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
327.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.137162174

> <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  18  8
11  15  8
13  19  8
13  20  8
14  16  8
15  16  8
17  21  8
18  22  8
19  23  8
20  24  8
21  22  8
23  25  8
24  25  8
3  12  8
3  9  8
4  10  8
4  7  8
5  11  8
5  6  8
6  14  8
7  12  8
9  10  8
9  17  8

$$$$