70503210
  -OEChem-05092400282D

 45 48  0     0  0  0  0  0  0999 V2000
    2.0000    2.1792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.3450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  4 45  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  2  0  0  0  0
 24 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70503210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAYCAAADAzBmAwwyILAAgCIAqTSSACCBAAlAgAYiIEIZMgIZD7IlZGUcYhksADI2ceY2aOeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-fluoro-2-(4-fluorophenyl)-4-oxo-1-piperazin-1-yl-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-fluoro-2-(4-fluorophenyl)-4-oxo-1-(1-piperazinyl)-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-fluoro-2-(4-fluorophenyl)-4-oxo-1-piperazin-1-ylquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-fluoro-2-(4-fluorophenyl)-4-oxo-1-piperazin-1-ylquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-fluoranyl-2-(4-fluorophenyl)-4-oxidanylidene-1-piperazin-1-yl-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-fluoro-2-(4-fluorophenyl)-4-keto-1-piperazino-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17F2N3O3/c21-13-3-1-12(2-4-13)18-17(20(27)28)19(26)15-11-14(22)5-6-16(15)25(18)24-9-7-23-8-10-24/h1-6,11,23H,7-10H2,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
HWWFYDPALNXDGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
385.12379774

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17F2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)N2C3=C(C=C(C=C3)F)C(=O)C(=C2C4=CC=C(C=C4)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)N2C3=C(C=C(C=C3)F)C(=O)C(=C2C4=CC=C(C=C4)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.12379774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  16  8
14  15  8
14  19  8
15  17  8
15  20  8
16  17  8
18  23  8
18  24  8
19  21  8
20  22  8
21  22  8
23  26  8
24  27  8
26  28  8
27  28  8
7  13  8
7  14  8

$$$$