44143216
  -OEChem-05072404092D

 35 36  0     0  0  0  0  0  0999 V2000
    3.3999    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    5.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    7.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    7.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    6.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    8.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    9.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    7.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    5.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 24  1  0  0  0  0
  5 35  1  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHwAACAAADAzBnhQ8zvIIEgCoAzT3TASCgCAxYiAI2CA/bJgKJuLSkZOEcAhkwBHY2AeQwPAOiAADAAACEAAQAAYAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-pyridyl)quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-pyridin-4-yl-8-quinolinol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-pyridin-4-ylquinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
6-pyridin-4-ylquinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-pyridin-4-ylquinolin-8-ol;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-pyridyl)quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10N2O.C2HF3O2/c17-13-9-12(10-3-6-15-7-4-10)8-11-2-1-5-16-14(11)13;3-2(4,5)1(6)7/h1-9,17H;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
SMTFQWHNCJYJQH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
336.07217670

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
336.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=CC(=CC(=C2N=C1)O)C3=CC=NC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=CC(=CC(=C2N=C1)O)C3=CC=NC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.07217670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  11  8
10  12  8
10  16  8
11  15  8
13  15  8
14  17  8
14  18  8
16  19  8
17  21  8
18  22  8
19  20  8
7  11  8
7  20  8
8  21  8
8  22  8
9  12  8
9  13  8

$$$$