16620519
  -OEChem-05201312482D

 49 52  0     0  0  0  0  0  0999 V2000
    3.7320    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    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
    5.4641   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    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
    3.7320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    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   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4300    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
    1.4631   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -4.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -3.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -1.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  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
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16620519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADAjBmAQwwIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-(1-piperidyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-(1-piperidinyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-piperidin-1-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]-2-piperidin-1-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]-2-piperidino-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O2/c26-19(14-25-12-6-1-7-13-25)22-16-9-3-2-8-15(16)20-21(27)24-18-11-5-4-10-17(18)23-20/h2-5,8-11H,1,6-7,12-14H2,(H,22,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HPYOEGFNMZUICQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
362.174276

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.42498

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.174276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  17  8
15  18  8
16  19  8
17  22  8
18  23  8
20  21  8
20  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  27  8
5  19  8
5  20  8
6  16  8
6  21  8

$$$$