3371115
  -OEChem-05052417302D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3981   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    2.4774    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
    4.4200    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3371115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQywILAAACoAyVyVACCAAAhAgAIiIEodJgIYLLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O/c1-2-3-8-13-20-15-10-5-4-9-14(15)18-19(23)22-17-12-7-6-11-16(17)21-18/h4-7,9-12,20H,2-3,8,13H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SZHLOGDEBQMUAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
307.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
11  17  8
13  18  8
14  19  8
15  16  8
15  20  8
16  21  8
18  19  8
20  22  8
21  23  8
22  23  8
3  15  8
3  17  8
4  11  8
4  16  8
9  10  8
9  13  8

$$$$