Mrv1572004221605262D          

 30 32  0  0  0  0            999 V2000
   -3.9173   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -3.3284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    1.6216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -0.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -0.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    2.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    2.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    1.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001675

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F2N3O3.ClH/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14;/h2-5,10-12H,6-9H2,1H3,(H,28,29);1H

> <INCHI_KEY>
JFMGBGLSDVIOHL-UHFFFAOYSA-N

> <FORMULA>
C21H20ClF2N3O3

> <MOLECULAR_WEIGHT>
435.86

> <EXACT_MASS>
435.1161255

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25456139445241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
2.360952248101286

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.637775942053197

> <JCHEM_PKA_STRONGEST_BASIC>
6.453141071823734

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
105.19359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difloxacin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001675

> <NAME>
Difloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB11511

> <DRUG_NAME>
Difloxacin

> <CAS_NUMBER>
91296-86-5

> <UNII>
XJ0260HJ0O

$$$$