18590523
  -OEChem-04192412522D

 52 55  0     0  0  0  0  0  0999 V2000
    6.3981    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
  5 18  2  0  0  0  0
  5 23  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  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 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
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  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 44  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 22 47  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 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18590523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADQjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylpiperidin-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-methylpiperidino)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)

> <PUBCHEM_IUPAC_INCHIKEY>
VPZWWPAQWHQOPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
376.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  21  8
19  22  8
20  22  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  21  8
6  24  8

$$$$