70495745
  -OEChem-04252421262D

 44 45  0     0  0  0  0  0  0999 V2000
    4.3966    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    6.6642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    7.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562    6.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    7.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    4.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    3.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    4.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    5.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    4.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    5.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    5.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    6.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    5.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    3.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    3.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    3.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    5.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    5.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    2.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    2.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    5.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    4.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    3.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    2.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    3.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    7.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212    3.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    2.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611    3.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    6.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 17  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  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 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70495745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHwAACAAADAzBmAwyyIMAAgCIAqTWSACCAAAlAgAIiAEIZMgIZD7I1NGUYYhkoADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-vinyl-quinoline-3-carboxylic acid;hydrochloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethenyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-ethenyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethenyl-6-fluoranyl-7-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-fluoro-4-keto-7-(4-methylpiperazino)-1-vinyl-quinoline-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18FN3O3.ClH/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;/h3,8-10H,1,4-7H2,2H3,(H,23,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
MQFBDWULSSYFJO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
367.1098973

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19ClFN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C=C)F.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C=C)F.Cl

> <PUBCHEM_CACTVS_TPSA>
64.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.1098973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  17  8
15  16  8
16  18  8
17  19  8
18  19  8
18  20  8
20  22  8
21  22  8
8  16  8
8  21  8

$$$$