70519475
  -OEChem-05122403522D

 51 54  0     1  0  0  0  0  0999 V2000
    6.3359    1.2879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641    0.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.7604    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6077   -1.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -0.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.7671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4679   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    0.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -2.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499   -1.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -2.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760   -2.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -1.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554   -1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6540   -2.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220   -2.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -2.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0420   -1.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0010    1.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  2  0  0  0  0
  3 29  1  0  0  0  0
  3 51  1  0  0  0  0
  4 29  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 20 26  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 22 28  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70519475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAQCAAADCzBmAwyyIPAAgCIAqTWSACCAAAlAgAIiIEIZMgIZD7I1dGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-ethyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN3O3/c1-2-25-12-16(22(28)29)21(27)15-10-17(23)20(11-19(15)25)26-9-8-24-18(13-26)14-6-4-3-5-7-14/h3-7,10-12,18,24H,2,8-9,13H2,1H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
VSTMDLUQUZSCCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
395.16451973

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.16451973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
12  16  8
13  19  8
13  20  8
14  15  8
15  17  8
16  18  8
17  18  8
17  21  8
19  25  8
20  26  8
21  24  8
23  24  8
25  27  8
26  27  8
7  15  8
7  23  8
8  13  3

$$$$