Mrv1652312081619112D          

 31 30  0  0  0  0            999 V2000
   -0.6252    1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -1.1516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    1.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -1.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000852

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.CS(O)(=O)=O.CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20FN3O3.CH4O3S.2H2O/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4;;/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4);2*1H2

> <INCHI_KEY>
LEULAXMUNMRLPW-UHFFFAOYSA-N

> <FORMULA>
C18H28FN3O8S

> <MOLECULAR_WEIGHT>
465.49

> <EXACT_MASS>
465.158114211

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
34.44769839604081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonic acid dihydrate

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.8768125605220316

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.66476140490256

> <JCHEM_PKA_STRONGEST_BASIC>
6.472901799760658

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
90.77149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid pefloxacin dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000852

> <NAME>
Pefloxacin mesylate dihydrate

> <DRUG_DRUGBANK_ID>
DB00487

> <DRUG_NAME>
Pefloxacin

> <CAS_NUMBER>
149676-40-4

> <UNII>
CX28QC6FU0

$$$$