54705970
  -OEChem-04242404322D

 25 26  0     0  0  0  0  0  0999 V2000
    2.0000   -1.3692    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
    6.3961    0.1550    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
    4.6641   -0.8450    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    0.6550    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
    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
    8.1282    0.1550    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
    7.6607    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.1300    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
    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
    7.8182   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHwAQCAAADAyBmAgywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-7-fluoro-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-7-fluoro-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-7-fluoro-4-hydroxy-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-ethyl-7-fluoro-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-7-fluoranyl-4-oxidanyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-7-fluoro-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10FNO2/c1-2-7-10(14)8-4-3-6(12)5-9(8)13-11(7)15/h3-5H,2H2,1H3,(H2,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
BKZCSFDKBFJSSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
207.06955672

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
207.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C2=C(C=C(C=C2)F)NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C2=C(C=C(C=C2)F)NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.06955672

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  14  8
12  15  8
14  15  8
4  10  8
4  7  8
5  10  8
5  8  8
6  11  8
6  7  8
6  8  8
7  12  8

$$$$