45479753
  -OEChem-05231305332D

 50 51  0     0  0  0  0  0  0999 V2000
    4.0037    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    8.5409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   11.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    6.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3933    5.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    6.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    6.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    8.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    8.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334    7.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364    7.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    5.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    4.9109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    6.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115    7.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    4.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221    4.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291    5.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    5.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    9.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   11.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  2 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  5 47  1  0  0  0  0
  6 27  2  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 39  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45479753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAEAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAQCAAADAzBmAwwyIPAAgCIAqTWSACCAAAlAgAIiIEIZMgIZH7I1dGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-fluoranyl-1-(4-fluorophenyl)-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-fluoro-1-(4-fluorophenyl)-4-keto-7-piperazino-quinoline-3-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17F2N3O3.ClH.H2O/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);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
TYXNYJHWEOUUIV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
439.11104

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClF2N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
439.840306

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

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

> <PUBCHEM_CACTVS_TPSA>
73.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.11104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  22  8
15  17  8
15  19  8
16  17  8
16  18  8
18  20  8
18  21  8
19  20  8
21  23  8
22  23  8
24  25  8
24  26  8
25  28  8
26  29  8
28  30  8
29  30  8

$$$$