56643207
  -OEChem-04272400292D

 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
    1.4534    4.6989    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
    3.2018    5.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    8.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    7.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    7.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    9.2335    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
    3.2018    8.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    8.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    5.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    9.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    7.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    9.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    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  2  0  0  0  0
  7 16  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  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>
56643207

> <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/bJgKJuLSkZOEcAhkwBHY2AeQwPAOgAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-pyridyl)quinolin-8-ol;2,2,2-trifluoroacetic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-pyridyl)quinolin-8-ol;2,2,2-trifluoroacetic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
LYZXYFMYXQRBOW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
336.07217670

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
336.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=CC(=CN=C2C(=C1)O)C3=CC=NC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=CC(=CN=C2C(=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  12  8
10  16  8
11  15  8
13  19  8
13  20  8
14  17  8
15  18  8
17  18  8
19  21  8
20  22  8
7  11  8
7  16  8
8  21  8
8  22  8
9  11  8
9  12  8
9  14  8

$$$$