58584237
  -OEChem-04262410402D

 39 41  0     1  0  0  0  0  0999 V2000
   12.4603   -0.7327    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.2673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.2673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9962   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 34  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58584237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQAAAADCjBngw8wPLIEACoAzV3VACCgCAxEiAI2KG4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-N-(3-quinolyl)-3-(3,4,5-trifluorophenyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-N-(3-quinolinyl)-3-(3,4,5-trifluorophenyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-<I>N</I>-quinolin-3-yl-3-(3,4,5-trifluorophenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
2-amino-N-quinolin-3-yl-3-(3,4,5-trifluorophenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-N-quinolin-3-yl-3-[3,4,5-tris(fluoranyl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-N-(3-quinolyl)-3-(3,4,5-trifluorophenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14F3N3O/c19-13-5-10(6-14(20)17(13)21)7-15(22)18(25)24-12-8-11-3-1-2-4-16(11)23-9-12/h1-6,8-9,15H,7,22H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DVCOGMPKMBZTPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
345.10889656

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
345.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC3=CC(=C(C(=C3)F)F)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC3=CC(=C(C(=C3)F)F)F)N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.10889656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  13  8
10  14  8
12  16  8
12  20  8
13  19  8
14  18  8
15  16  8
15  17  8
15  22  8
17  23  8
18  21  8
19  21  8
22  24  8
23  25  8
24  25  8
8  6  3
7  17  8
7  20  8

$$$$