69992984
  -OEChem-04262409482D

 31 32  0     1  0  0  0  0  0999 V2000
    2.0000    0.6792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3961    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69992984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHwAQCAAADQyBmAgywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeYwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-fluoro-4-hydroxy-3-sec-butyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-butan-2-yl-6-fluoro-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-butan-2-yl-6-fluoro-4-hydroxy-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-butan-2-yl-6-fluoro-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-butan-2-yl-6-fluoranyl-4-oxidanyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-fluoro-4-hydroxy-3-sec-butyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14FNO2/c1-3-7(2)11-12(16)9-6-8(14)4-5-10(9)15-13(11)17/h4-7H,3H2,1-2H3,(H2,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
SNUDMNNKTHSMEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
235.10085685

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
235.25

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

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

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
235.10085685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
10  14  8
12  15  8
14  16  8
15  17  8
16  17  8
4  11  8
4  12  8
5  9  3
6  11  8
6  8  8
8  10  8

$$$$