44143228
  -OEChem-05102401542D

 41 42  0     0  0  0  0  0  0999 V2000
    0.0000    9.1909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    7.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    5.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    7.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282    7.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282    6.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    6.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    6.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    5.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    7.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    7.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    5.8580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    4.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 27  1  0  0  0  0
  6 41  1  0  0  0  0
  7 27  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  2  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
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7McAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQCAAADAzBnhw8zvLIEgCoAzT3TASCgCAxYiAI2KA/bJgKJuLSkZOEcAhm0BnY2AeQ0LMOAACBQgACEAAAAQKEAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(4-fluorophenyl)methylamino]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(4-fluorophenyl)methylamino]-8-quinolinol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(4-fluorophenyl)methylamino]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
6-[(4-fluorophenyl)methylamino]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(4-fluorophenyl)methylamino]quinolin-8-ol;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(4-fluorobenzyl)amino]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13FN2O.C2HF3O2/c17-13-5-3-11(4-6-13)10-19-14-8-12-2-1-7-18-16(12)15(20)9-14;3-2(4,5)1(6)7/h1-9,19-20H,10H2;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
WPLMJWMQBOXZQU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
382.09405496

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
382.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=CC(=CC(=C2N=C1)O)NCC3=CC=C(C=C3)F.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=CC(=CC(=C2N=C1)O)NCC3=CC=C(C=C3)F.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.09405496

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  13  8
10  16  8
12  13  8
12  14  8
12  18  8
14  17  8
15  19  8
15  20  8
16  17  8
18  21  8
19  22  8
20  23  8
21  24  8
22  25  8
23  25  8
9  14  8
9  24  8

$$$$