41272346
  -OEChem-05102419272D

 50 53  0     0  0  0  0  0  0999 V2000
    6.3981    1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4440    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    3.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    2.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    2.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    4.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    4.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    2.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    3.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    4.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 17  2  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
41272346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADAjBmAQwwIPAAACoAyVyVACCAAAhAgAIiIGodJgIYLLAlbGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]-2-piperidin-1-ium-1-ylacetamide

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]-2-piperidin-1-ium-1-yl-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)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
HPYOEGFNMZUICQ-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
363.18210099

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N4O2+

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
75

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.18210099

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$