44887548
  -OEChem-05102422532D

 33 35  0     0  0  0  0  0  0999 V2000
    8.9962   -0.5746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44887548

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQCAAADAzBngw8xvLIEgCgAzRnRASCgCAxciAI2KAvfJgKZuLSkZOUcAhk0BHY2AeQ0LMOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-fluorophenyl)methylamino]quinolin-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2-fluorophenyl)methylamino]-8-quinolinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2-fluorophenyl)methylamino]quinolin-8-ol

> <PUBCHEM_IUPAC_NAME>
3-[(2-fluorophenyl)methylamino]quinolin-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2-fluorophenyl)methylamino]quinolin-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-fluorobenzyl)amino]quinolin-8-ol

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

> <PUBCHEM_IUPAC_INCHIKEY>
XNUWIVAVXNCJSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
268.10119120

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
268.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CNC2=CN=C3C(=C2)C=CC=C3O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CNC2=CN=C3C(=C2)C=CC=C3O)F

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.10119120

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
4  11  8
4  8  8
6  11  8
6  9  8
7  12  8
7  8  8
7  9  8
8  13  8

$$$$