53557537
  -OEChem-05052412032D

 49 52  0     0  0  0  0  0  0999 V2000
    7.2622    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    4.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    4.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    4.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    4.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366    4.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    4.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    2.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491    2.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055    3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    1.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -4.0193    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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6 15  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  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 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 12  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 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53557537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglADIyAcciICOCAAAQAACACAQAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]-2-pyrrolidin-1-yl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]-2-(1-pyrrolidinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(6-methyl-3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]-2-pyrrolidin-1-ylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]-2-pyrrolidin-1-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(6-methyl-3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]-2-pyrrolidin-1-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-keto-6-methyl-4H-quinoxalin-2-yl)phenyl]-2-pyrrolidino-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O2/c1-14-8-9-17-18(12-14)24-21(27)20(23-17)15-6-2-3-7-16(15)22-19(26)13-25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
TYXAYBJUQANVSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
362.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)CN4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)CN4CCCC4

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

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

$$$$