9547814
  -OEChem-04232412092D

 36 38  0     0  0  0  0  0  0999 V2000
    8.1282   -2.7621    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    1.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -1.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -1.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    2.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    3.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    2.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  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 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MQAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADAyBmAoyxoLABACIAqRSQACCCAAlIgAIiAEG7MgNJjrEtZuEMapm0BnK6ce63LPOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-fluorophenyl)-6,7-dimethoxy-1<I>H</I>-quinolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-fluorophenyl)-6,7-dimethoxy-4-quinolone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14FNO3/c1-21-16-7-12-14(9-17(16)22-2)19-13(8-15(12)20)10-4-3-5-11(18)6-10/h3-9H,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
MZGIIDYXTJWDSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
299.09577147

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14FNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
299.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=O)C=C(N2)C3=CC(=CC=C3)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=O)C=C(N2)C3=CC(=CC=C3)F)OC

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.09577147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
13  16  8
13  17  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
5  6  8
5  8  8
6  10  8
6  7  8
7  11  8
7  9  8
8  12  8
9  12  8

$$$$