5141860
  -OEChem-04252407302D

 46 49  0     1  0  0  0  0  0999 V2000
    4.0000   -2.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    1.4480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1340    2.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    3.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169    0.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169    4.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659    1.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659    3.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.3273    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 42  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 23  2  0  0  0  0
  6 36  1  0  0  0  0
  7 26  2  0  0  0  0
  7 27  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 26  1  0  0  0  0
 17 34  1  0  0  0  0
 18 27  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  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 25  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 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5141860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHwAQCAAADCzBnhQ8xvLJkgCgAzRnRASCgCAxYiAI2aA9bJgKJuLSkZOEcAhm0BHY2AeQwPAOQAABQAAKEACAAAKAABQgAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4-pyridyl-[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+1

> <PUBCHEM_IUPAC_INCHIKEY>
UCIDUOPFFXWXFB-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
396.13237166

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17F3N3O+

> <PUBCHEM_MOLECULAR_WEIGHT>
396.4

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

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.13237166

> <PUBCHEM_TOTAL_CHARGE>
1

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

$$$$