46367581
  -OEChem-04242404502D

 60 63  0     0  0  0  0  0  0999 V2000
    2.0000   -5.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    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
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 46  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 14 19  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 55  1  0  0  0  0
 32 35  2  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46367581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
831

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHwAQAAAADQjBmAwywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[4-[2-(4-fluoro-2-methyl-anilino)-2-oxo-ethyl]-3-oxo-quinoxalin-2-yl]phenyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-3-oxo-2-quinoxalinyl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[4-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[4-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-[2-[(4-fluoranyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-quinoxalin-2-yl]phenyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-[2-(4-fluoro-2-methyl-anilino)-2-keto-ethyl]-3-keto-quinoxalin-2-yl]phenyl]-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25FN4O3/c1-16(2)26(34)31-21-9-5-4-8-19(21)25-27(35)32(23-11-7-6-10-22(23)30-25)15-24(33)29-20-13-12-18(28)14-17(20)3/h4-14,16H,15H2,1-3H3,(H,29,33)(H,31,34)

> <PUBCHEM_IUPAC_INCHIKEY>
SOKLZBAKWLMUDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
472.19106883

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25FN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
472.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)F)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)F)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.19106883

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
10  12  8
13  15  8
13  20  8
14  19  8
15  22  8
16  23  8
19  24  8
20  25  8
22  27  8
23  24  8
25  27  8
26  30  8
26  31  8
30  32  8
31  34  8
32  35  8
34  35  8
5  12  8
5  9  8
6  10  8
6  14  8
9  14  8
9  16  8

$$$$