70493035
  -OEChem-04262410142D

 45 48  0     0  0  0  0  0  0999 V2000
    7.7940   -3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    2.5242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    0.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    1.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -0.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    1.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -1.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  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 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  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>
70493035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAEAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwBQCAABrAzBmAwwyIPAAgCIAqTWSACCAAAlAgQIiIEIZOgIZH7I1dGUYYhksADI29eY2aOeCAAgAAQCAAAQAEAACAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-bromophenyl)-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-bromophenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(4-bromophenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17BrFN3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
KZZORAQLFRLNGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
445.04373

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17BrFN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
446.3

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

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

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.04373

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

$$$$