Mrv1652301121721412D          

 28 30  0  0  1  0            999 V2000
   -2.3175    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    0.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6031   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -1.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    0.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    1.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -1.2272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -2.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002069

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2C1(N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15FN2O4.CH4O3S/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22;1-5(2,3)4/h4-5,7H,2-3,6,18H2,1H3,(H,21,22);1H3,(H,2,3,4)/t7-;/m0./s1

> <INCHI_KEY>
UDHGFPATQWQARM-FJXQXJEOSA-N

> <FORMULA>
C17H19FN2O7S

> <MOLECULAR_WEIGHT>
414.4

> <EXACT_MASS>
414.089700297

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
30.764033617200102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.009591702364897

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.585554546935234

> <JCHEM_PKA_STRONGEST_BASIC>
8.158173520156945

> <JCHEM_POLAR_SURFACE_AREA>
92.86

> <JCHEM_REFRACTIVITY>
80.03139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002069

> <NAME>
Pazufloxacin Mesilate

> <DRUG_DRUGBANK_ID>
DB11774

> <DRUG_NAME>
Pazufloxacin

> <CAS_NUMBER>
163680-77-1

> <UNII>
2XI226J1HS

$$$$