19164712
  -OEChem-04232410052D

 40 42  0     0  0  0  0  0  0999 V2000
    6.7641    2.2610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    3.9930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  1  0  0  0  0
 20 35  1  0  0  0  0
 21 26  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19164712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADAiBmBAwwILAAACoAyVyVACCAAAhAgAIiAEwdIgIYDLAkZGUIAhglADIyAcYgwAOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-oxo-4H-quinoxalin-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-oxo-4H-quinoxalin-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-oxo-4<I>H</I>-quinoxalin-2-yl)-<I>N</I>-[2-(trifluoromethyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-oxo-4H-quinoxalin-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-oxidanylidene-4H-quinoxalin-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-keto-4H-quinoxalin-2-yl)-N-[2-(trifluoromethyl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14F3N3O2/c19-18(20,21)11-5-1-2-6-12(11)23-16(25)10-9-15-17(26)24-14-8-4-3-7-13(14)22-15/h1-8H,9-10H2,(H,23,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XFOBEJLVIAQOFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
361.10381118

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
361.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CCC2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CCC2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.10381118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  15  8
12  13  8
12  18  8
13  19  8
16  17  8
16  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  26  8
22  23  8
25  26  8
6  12  8
6  15  8
8  11  8
8  13  8

$$$$