56643209
  -OEChem-04162400342D

 41 42  0     0  0  0  0  0  0999 V2000
    3.1350    5.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516    4.7640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    3.3980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    3.0320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0837    3.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177    5.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    3.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6206    4.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  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 15  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 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56643209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7McAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQCAAADAzBnhw8zvLIEgCoAzT3TASCgCAxYiAI2KA/bJgKJuLSkZOEcAhk0BHY2AeQ0LIOoAABQAASEABAAAKAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2-fluoroanilino)methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2-fluoroanilino)methyl]-8-quinolinol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2-fluoroanilino)methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
5-[(2-fluoroanilino)methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[(2-fluorophenyl)amino]methyl]quinolin-8-ol;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2-fluoroanilino)methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
VNDBEDZKYQCXDR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
382.09405496

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
382.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)NCC2=C3C=CC=NC3=C(C=C2)O)F.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)NCC2=C3C=CC=NC3=C(C=C2)O)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  11  8
10  14  8
11  13  8
11  16  8
13  15  8
14  17  8
15  17  8
16  19  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
9  13  8
9  20  8

$$$$