59631070
  -OEChem-04192419502D

 28 29  0     0  0  0  0  0  0999 V2000
    2.9176    1.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59631070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHwAQCAAADQyBmAgywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-fluoro-4-hydroxy-3-isopropyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-fluoro-4-hydroxy-3-propan-2-yl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-fluoro-4-hydroxy-3-propan-2-yl-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
5-fluoro-4-hydroxy-3-propan-2-yl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-fluoranyl-4-oxidanyl-3-propan-2-yl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-fluoro-4-hydroxy-3-isopropyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12FNO2/c1-6(2)9-11(15)10-7(13)4-3-5-8(10)14-12(9)16/h3-6H,1-2H3,(H2,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
PWJIJSQUHAWVOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
221.08520679

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
221.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C2=C(C=CC=C2F)NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C2=C(C=CC=C2F)NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.08520679

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
13  15  8
14  16  8
15  16  8
4  10  8
4  9  8
6  10  8
6  7  8
7  8  8
8  13  8
8  9  8
9  14  8

$$$$