70492513
  -OEChem-04262412322D

 45 48  0     0  0  0  0  0  0999 V2000
    4.2690    2.4827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7494    3.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    3.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    0.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538   -0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348    2.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 28  1  0  0  0  0
  4 45  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70492513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAQCAAADAzBmAwwyIPAAgCIAqTWSACCAAAlAAAIiIEIRMgIZD7I1dGUYYhksADI2ceY2eOeiAACAAQCAAAQAAQACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-fluoro-8-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-fluoro-8-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-1H-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-fluoro-8-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-1<I>H</I>-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-fluoro-8-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-fluoranyl-8-(4-fluorophenyl)-4-oxidanylidene-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-fluoro-8-(4-fluorophenyl)-4-keto-7-piperazino-1H-quinoline-3-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
VACULWYKYDKDLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
385.12379774

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17F2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=C(C=C3C(=C2C4=CC=C(C=C4)F)NC=C(C3=O)C(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=C(C=C3C(=C2C4=CC=C(C=C4)F)NC=C(C3=O)C(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
81.7

> <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>
11  14  8
11  16  8
14  15  8
15  17  8
16  19  8
17  19  8
17  20  8
18  23  8
18  24  8
20  21  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
8  15  8
8  22  8

$$$$