68336675
  -OEChem-04242411412D

 39 42  0     0  0  0  0  0  0999 V2000
    6.3981    0.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 39  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 24  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68336675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHwAQCAAADAzBngw8xvLIEgCgAzRnRACCgCAxIiAI2CA+bJgIJuLC0dOEdAhk0BHI2AewwPAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-fluoro-4-(4-pyridylamino)-2-quinolyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-fluoro-4-(pyridin-4-ylamino)-2-quinolinyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-fluoro-4-(pyridin-4-ylamino)quinolin-2-yl]phenol

> <PUBCHEM_IUPAC_NAME>
3-[3-fluoro-4-(pyridin-4-ylamino)quinolin-2-yl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-fluoranyl-4-(pyridin-4-ylamino)quinolin-2-yl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-fluoro-4-(4-pyridylamino)-2-quinolyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14FN3O/c21-18-19(13-4-3-5-15(25)12-13)24-17-7-2-1-6-16(17)20(18)23-14-8-10-22-11-9-14/h1-12,25H,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBXJTUDGNFOYHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
331.11209024

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
331.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(C(=N2)C3=CC(=CC=C3)O)F)NC4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(C(=N2)C3=CC(=CC=C3)O)F)NC4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
58

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.11209024

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  17  8
11  18  8
12  15  8
13  16  8
14  22  8
14  23  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
22  24  8
23  25  8
4  8  8
4  9  8
5  24  8
5  25  8
6  12  8
6  7  8
6  8  8
7  10  8
8  13  8
9  10  8

$$$$