53347948
  -OEChem-04202400322D

 47 50  0     0  0  0  0  0  0999 V2000
    6.3981    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    2.9523    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    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  2  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  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 11  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBQAAAHgAQAAAADQiBmAAwwILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]cyclohexanecarboxamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O2/c25-20(14-8-2-1-3-9-14)23-16-11-5-4-10-15(16)19-21(26)24-18-13-7-6-12-17(18)22-19/h4-7,10-14H,1-3,8-9H2,(H,23,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DBBVGZKEJUDYAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
347.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.16337692

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  15  8
14  17  8
15  18  8
16  20  8
17  19  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  16  8
4  21  8
5  20  8
5  22  8

$$$$