53338814
  -OEChem-04192416462D

 44 45  0     0  0  0  0  0  0999 V2000
    0.3660    6.6760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    4.9440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0453    4.7640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    3.3980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453    3.0320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774    3.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114    5.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    1.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    3.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    4.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8 30  1  0  0  0  0
  8 44  1  0  0  0  0
  9 30  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 27  1  0  0  0  0
 23 38  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53338814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7McAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQCAAADAzBnhQ8zvLIEgCoAzT3TASCgCAxYiAI2KA/bJgKJuLSkZOEcAhk0BHY2AeQ0LIOoAABQAASEABAAAKAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]-8-quinolinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_NAME>
2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[[2-(trifluoromethyl)phenyl]amino]methyl]quinolin-8-ol;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13F3N2O.C2HF3O2/c18-17(19,20)13-5-1-2-6-14(13)22-10-11-7-8-15(23)16-12(11)4-3-9-21-16;3-2(4,5)1(6)7/h1-9,22-23H,10H2;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
WDUPNFHHFALQMD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
432.09086129

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14F6N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
432.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(F)(F)F)NCC2=C3C=CC=NC3=C(C=C2)O.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(F)(F)F)NCC2=C3C=CC=NC3=C(C=C2)O.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.09086129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
11  28  8
12  14  8
12  17  8
14  15  8
14  20  8
15  19  8
16  18  8
16  22  8
17  21  8
18  23  8
19  21  8
20  24  8
22  26  8
23  27  8
24  28  8
26  27  8

$$$$