Mrv1572004221605012D          

 29 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
   -3.6617   -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
   -2.2327   -1.7359    0.0000 C   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
   -1.5183   -1.3234    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
   -0.0893    1.1516    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
    2.0541   -0.0859    0.0000 C   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
    2.0541    0.7391    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
    0.6252   -0.0859    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
    1.3396    1.1516    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
   -1.5183    1.1516    0.0000 F   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
    1.3396   -0.4984    0.0000 N   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
    1.3396    1.9766    0.0000 O   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
    6.0759    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  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 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002346

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)

> <INCHI_KEY>
HQQSBEDKMRHYME-UHFFFAOYSA-N

> <FORMULA>
C18H24FN3O6S

> <MOLECULAR_WEIGHT>
429.46

> <EXACT_MASS>
429.136984842

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
34.39788303567906

> <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

> <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>
90.77149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid; pefloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002346

> <NAME>
Pefloxacin mesylate

> <DRUG_DRUGBANK_ID>
DB00487

> <DRUG_NAME>
Pefloxacin

> <CAS_NUMBER>
70458-95-6

> <UNII>
5IAD0UV3FH

$$$$