53383108
  -OEChem-04232408142D

 56 59  0     1  0  0  0  0  0999 V2000
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    0.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552   -1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    0.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADSjBmAQywIPAAACoAyVyVACCAAAhAgAIiIGodJgIYLLAlbGUIAhglgDIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclopropyl-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-N-pentyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopropyl-2-(2-oxo-3-phenyl-1-quinoxalinyl)-N-pentylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclopropyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-<I>N</I>-pentylacetamide

> <PUBCHEM_IUPAC_NAME>
2-cyclopropyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-N-pentylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclopropyl-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)-N-pentyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-amyl-2-cyclopropyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O2/c1-2-3-9-16-25-23(28)22(18-14-15-18)27-20-13-8-7-12-19(20)26-21(24(27)29)17-10-5-4-6-11-17/h4-8,10-13,18,22H,2-3,9,14-16H2,1H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YNYROUWNIOXSMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
389.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC(=O)C(C1CC1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC(=O)C(C1CC1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
11  16  8
12  15  8
13  18  8
16  20  8
18  22  8
19  24  8
19  25  8
20  22  8
24  27  8
25  28  8
27  29  8
28  29  8
3  11  8
3  12  8
5  13  8
5  15  8
9  10  3

$$$$