Mrv1902 03191917212D          

 33 36  0  0  0  0            999 V2000
   -3.5723   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    0.1785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964    0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  2  0  0  0  0
 14  9  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  7  1  0  0  0  0
 21 11  1  0  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 11 27  1  6  0  0  0
 12 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002864

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@]12CN(C3=C(F)C=C4C(=O)C(=CN(C5CC5)C4=C3)C(O)=O)[C@]([H])(CN1C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN3O3.CH4O3S/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10;1-5(2,3)4/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26);1H3,(H,2,3,4)/t11-,12-;/m0./s1

> <INCHI_KEY>
APFDJSVKQNSTKF-FXMYHANSSA-N

> <FORMULA>
C20H24FN3O6S

> <MOLECULAR_WEIGHT>
453.49

> <EXACT_MASS>
453.136984842

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60185005019139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.06342305167747046

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.490533569769907

> <JCHEM_PKA_STRONGEST_BASIC>
7.307239390131751

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
95.47089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupirtine maleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002864

> <NAME>
Danofloxacin mesylate

> <DRUG_DRUGBANK_ID>
DB11393

> <DRUG_NAME>
Danofloxacin

> <CAS_NUMBER>
119478-55-6

> <UNII>
94F3SX3LEM

$$$$