41272347
  -OEChem-05122405342D

 53 56  0     0  0  0  0  0  0999 V2000
    6.3981    1.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0110    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    4.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    3.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    2.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    1.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    4.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    3.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    2.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    3.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    4.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760    5.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.6437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 44  1  0  0  0  0
  5 18  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  6 49  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  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 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 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
41272347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADQjBmAQywIPAAACoAyVyVACCAAAhAgAIiIGodJgIYLLAlbGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N4O2/c1-15-10-12-26(13-11-15)14-20(27)23-17-7-3-2-6-16(17)21-22(28)25-19-9-5-4-8-18(19)24-21/h2-9,15H,10-14H2,1H3,(H,23,27)(H,25,28)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
VPZWWPAQWHQOPU-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
377.19775105

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N4O2+

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
75

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.19775105

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  16  8
15  17  8
16  19  8
17  20  8
18  22  8
19  21  8
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  18  8
5  23  8
6  22  8
6  24  8

$$$$