41272348
  -OEChem-04202400182D

 49 51  0     0  0  0  0  0  0999 V2000
    6.3981    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5600    0.0000 N   0  3  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    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    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    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    1.6940    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
    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
    5.2860    2.5600    0.0000 H   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    3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    2.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    1.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    1.3840    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    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
    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
    4.6660   -4.0600    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 10  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 40  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
41272348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQywIPAAACoAyVyVACCAAAhAgAIiIGodJgIYLLAlbGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl-[2-oxo-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]ethyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
diethyl-[2-oxo-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]ethyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl-[2-oxo-2-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)anilino]ethyl]azanium

> <PUBCHEM_IUPAC_NAME>
diethyl-[2-oxo-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]ethyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl-[2-oxidanylidene-2-[[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]amino]ethyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[2-keto-2-[2-(3-keto-4H-quinoxalin-2-yl)anilino]ethyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O2/c1-3-24(4-2)13-18(25)21-15-10-6-5-9-14(15)19-20(26)23-17-12-8-7-11-16(17)22-19/h5-12H,3-4,13H2,1-2H3,(H,21,25)(H,23,26)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVCKRNZWLYWBAB-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
351.18210099

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N4O2+

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+](CC)CC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+](CC)CC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
75

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.18210099

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  14  8
13  16  8
14  17  8
15  20  8
16  21  8
17  22  8
18  19  8
18  23  8
19  24  8
21  22  8
23  25  8
24  26  8
25  26  8
5  18  8
5  20  8
6  15  8
6  19  8

$$$$