44552613
  -OEChem-04162403032D

 55 56  0     0  0  0  0  0  0999 V2000
   10.5811    4.6870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150    5.0530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5811    6.4190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131    5.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471    7.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    9.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0811    5.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471    6.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    4.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    5.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   11.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   10.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3501    5.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6 25  2  0  0  0  0
  7 33  1  0  0  0  0
  7 55  1  0  0  0  0
  8 33  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 48  1  0  0  0  0
 11 26  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 25  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44552613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQCAAADAzhmhY/+JPIFgCoAjf3fACCiCkxIiAJ2CE4bNiIJnLAuZmGMAhu1wPI6SeywCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1-methyl-2-oxo-4-quinolyl)oxy]-N-(4-methyl-2-pyridyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-(4-methyl-2-pyridinyl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1-methyl-2-oxoquinolin-4-yl)oxy-<I>N</I>-(4-methylpyridin-2-yl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methylpyridin-2-yl)butanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1-methyl-2-oxidanylidene-quinolin-4-yl)oxy-N-(4-methylpyridin-2-yl)butanamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-keto-1-methyl-4-quinolyl)oxy]-N-(4-methyl-2-pyridyl)butyramide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O3.C2HF3O2/c1-14-9-10-21-18(12-14)22-19(24)8-5-11-26-17-13-20(25)23(2)16-7-4-3-6-15(16)17;3-2(4,5)1(6)7/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,21,22,24);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
JAOINXWEFKZYIL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
465.15115530

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22F3N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
465.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC=C1)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC=C1)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.15115530

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  26  8
11  30  8
12  13  8
12  14  8
12  20  8
13  21  8
14  18  8
18  19  8
20  23  8
21  24  8
23  24  8
26  27  8
27  28  8
28  29  8
29  30  8
9  13  8
9  19  8

$$$$