1137
  Mrv1652305271900192D          

 26 29  0  0  1  0            999 V2000
    5.2224    2.1733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958   -2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0858   -1.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -1.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -1.5965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022746

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1

> <INCHI_KEY>
GSDSWSVVBLHKDQ-JTQLQIEISA-N

> <FORMULA>
C18H20FN3O4

> <MOLECULAR_WEIGHT>
361.3675

> <EXACT_MASS>
361.143784348

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69213757884126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6542797513181725

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.447057265936005

> <JCHEM_PKA_STRONGEST_BASIC>
6.20144920703161

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
94.93590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022746

> <GENERIC_NAME>
Levofloxacin

$$$$