60021
  -OEChem-05132408282D

 48 51  0     1  0  0  0  0  0999 V2000
    4.6000    2.5242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    0.4758    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8718   -0.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.4692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    0.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    1.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   -1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -0.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -1.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -0.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  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 48  1  0  0  0  0
  6 27  2  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 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  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
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAQCAAADCzBmAwyyIPAAgCIAqTWSACCAAAlAgAIiIEIZMgIZH7I1dGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,4-bis(fluoranyl)phenyl]-6-fluoranyl-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-difluorophenyl)-6-fluoro-4-keto-7-(3-methylpiperazino)quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
QKDHBVNJCZBTMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
417.13002593

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
417.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.13002593

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  15  3
14  16  8
14  18  8
16  17  8
17  19  8
18  20  8
19  20  8
19  21  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
9  17  8
9  22  8

$$$$