Mrv1718002191814502D          

 26 28  0  0  0  0            999 V2000
   -4.3347    0.1485    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002648

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3CCSC1=C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O3S.ClH/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;/h8-9H,2-7H2,1H3,(H,23,24);1H

> <INCHI_KEY>
LPQOADBMXVRBNX-UHFFFAOYSA-N

> <FORMULA>
C17H19ClFN3O3S

> <MOLECULAR_WEIGHT>
399.87

> <EXACT_MASS>
399.0819685

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.66608635425625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.6797227061504199

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2521962197323235

> <JCHEM_PKA_STRONGEST_BASIC>
6.037204702868399

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
97.01599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002648

> <NAME>
Rufloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB13772

> <DRUG_NAME>
Rufloxacin

> <CAS_NUMBER>
106017-08-7

> <UNII>
1643374N6L

$$$$