53383347
  -OEChem-05221315322D

 54 57  0     1  0  0  0  0  0999 V2000
    8.0622   -0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    3.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -3.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    3.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -3.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -2.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722   -1.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -1.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -3.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522   -4.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -3.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -2.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    1.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    4.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 32  3  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  2  0  0  0  0
 13 35  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  2  0  0  0  0
 20 45  1  0  0  0  0
 21 26  1  0  0  0  0
 21 46  1  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 23 29  2  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgAQAAAADKzhmAYyxIPABEC4B61y1ASiCAAlIgAIiAGufNgM5r7MtbuWOSjm9hHI6Y+YyMCOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N4O3/c1-25(2,3)28-23(30)22(17-12-10-16(15-26)11-13-17)29-19-8-5-4-7-18(19)27-21(24(29)31)20-9-6-14-32-20/h4-14,22H,1-3H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
WVDGEVCIHZGGCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
426.169191

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
426.46718

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.169191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  8
11  20  8
12  17  8
12  21  8
16  18  8
17  22  8
19  24  8
20  25  8
21  26  8
22  27  8
23  29  8
24  28  8
25  28  8
26  27  8
29  30  8
3  23  8
3  31  8
30  31  8
4  12  8
4  16  8
6  17  8
6  18  8
9  10  3

$$$$