1137
  Mrv1909 02072000162D          

 28 31  0  0  1  0            999 V2000
    2.1924    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.2623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7634   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.2126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    0.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    0.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    1.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -2.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -2.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    2.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    0.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 10 21  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23 16  2  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26 22  2  0  0  0  0
 27  9  1  0  0  0  0
 27 17  1  0  0  0  0
 10 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03008

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O5/c1-10-9-27-17-14-11(16(23)12(18(24)25)8-21(10)14)7-13(19)15(17)20-3-5-22(2,26)6-4-20/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1

> <INCHI_KEY>
MVLAUMUQGRQERL-JTQLQIEISA-N

> <FORMULA>
C18H20FN3O5

> <MOLECULAR_WEIGHT>
377.372

> <EXACT_MASS>
377.138698919

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9979824924668307

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37951340529987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7-fluoro-2-methyl-6-(1-methyl-1-oxo-1lambda5-piperazin-4-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>
-0.40

> <JCHEM_LOGP>
0.43397444499999993

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.449185793834925

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.683124576176922

> <JCHEM_PKA_STRONGEST_BASIC>
2.692069245454587

> <JCHEM_POLAR_SURFACE_AREA>
96.96

> <JCHEM_REFRACTIVITY>
96.98079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-fluoro-2-methyl-6-(1-methyl-1-oxo-1lambda5-piperazin-4-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

> <DRUGBANK_ID>
DBMET03008

> <NAME>
Levofloxacin-N-oxide

> <UNII>
UE0E2O42UC

$$$$