15996413
  -OEChem-05052414332D

 56 59  0     0  0  0  0  0  0999 V2000
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -5.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -1.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -4.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -2.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 24  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  5 50  1  0  0  0  0
  6 19  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  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
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15996413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAQAAAADAjBmAQwwILAAACoAyVyVACCAAAhAgAIiIGodJgIYLLAlbGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-cyclohexenyl)ethyl]-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)anilino]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]acetamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-keto-4H-quinoxalin-2-yl)anilino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N4O2/c29-22(25-15-14-17-8-2-1-3-9-17)16-26-19-11-5-4-10-18(19)23-24(30)28-21-13-7-6-12-20(21)27-23/h4-8,10-13,26H,1-3,9,14-16H2,(H,25,29)(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
DZSBKTULSSGKDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
402.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=CC1)CCNC(=O)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=CC1)CCNC(=O)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
17  18  8
17  20  8
18  21  8
19  24  8
20  25  8
21  26  8
22  23  8
22  27  8
23  28  8
25  26  8
27  29  8
28  30  8
29  30  8
5  22  8
5  24  8
6  19  8
6  23  8

$$$$