5141861
  -OEChem-04232407092D

 47 50  0     1  0  0  0  0  0999 V2000
    3.3660    0.3487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.4480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9827    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 44  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  2  0  0  0  0
  6 36  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 26  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 27  1  0  0  0  0
 21 39  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  CHG  2   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5141861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHwAQCAAADCzBnhQ8xvLJkgCgAzRnRASCgCAxYiAI2aA9bJgKJuLSkZOEcAhm0BHY2AeQwPAOQAABQAAKEACAAAKAABQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[pyridin-1-ium-4-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-1-ium-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
7-[4-pyridin-1-iumyl-[3-(trifluoromethyl)anilino]methyl]-8-quinolin-1-iumol

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[pyridin-1-ium-4-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-1-ium-8-ol

> <PUBCHEM_IUPAC_NAME>
7-[pyridin-1-ium-4-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-1-ium-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[pyridin-1-ium-4-yl-[[3-(trifluoromethyl)phenyl]amino]methyl]quinolin-1-ium-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[pyridin-1-ium-4-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-1-ium-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16F3N3O/c23-22(24,25)16-4-1-5-17(13-16)28-19(15-8-11-26-12-9-15)18-7-6-14-3-2-10-27-20(14)21(18)29/h1-13,19,28-29H/p+2

> <PUBCHEM_IUPAC_INCHIKEY>
UCIDUOPFFXWXFB-UHFFFAOYSA-P

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
397.14019669

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18F3N3O+2

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)NC(C2=CC=[NH+]C=C2)C3=C(C4=C(C=CC=[NH+]4)C=C3)O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)NC(C2=CC=[NH+]C=C2)C3=C(C4=C(C=CC=[NH+]4)C=C3)O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
60.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.14019669

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
10  18  8
11  12  8
12  14  8
13  16  8
14  16  8
14  19  8
15  20  8
15  21  8
17  23  8
18  24  8
19  26  8
20  22  8
21  27  8
22  28  8
25  26  8
27  28  8
8  5  3
6  12  8
6  25  8
7  23  8
7  24  8
9  11  8
9  13  8

$$$$