44460145
  -OEChem-04232413252D

 33 35  0     0  0  0  0  0  0999 V2000
    4.5981    1.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -2.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44460145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQCAAADAzBngw8xvLIEgCgAzRnRASCgCAxYiAI2KA/bJgKJuLSkZOEcAhk0BHY2AeQ0LIOoAABQAASEABAAAKAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2,3-difluoroanilino)methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2,3-difluoroanilino)methyl]-8-quinolinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2,3-difluoroanilino)methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_NAME>
5-[(2,3-difluoroanilino)methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[[2,3-bis(fluoranyl)phenyl]amino]methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2,3-difluoroanilino)methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12F2N2O/c17-12-4-1-5-13(15(12)18)20-9-10-6-7-14(21)16-11(10)3-2-8-19-16/h1-8,20-21H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
OTCZMYJUNOYAMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
286.09176933

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12F2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
286.28

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

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

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.09176933

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
11  14  8
12  15  8
13  16  8
13  17  8
15  18  8
16  19  8
17  20  8
19  21  8
20  21  8
5  18  8
5  9  8
6  10  8
6  8  8
8  12  8
8  9  8
9  11  8

$$$$