Mrv1652305181722572D          

 27 29  0  0  0  0            999 V2000
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   -1.8342    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4051    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0238    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4051   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5488   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5488    1.0313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  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
  1  8  2  0  0  0  0
  4  9  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
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  1 14  1  0  0  0  0
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 17 20  1  0  0  0  0
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 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002388

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O4.ClH/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H

> <INCHI_KEY>
CAOOISJXWZMLBN-UHFFFAOYSA-N

> <FORMULA>
C18H21ClFN3O4

> <MOLECULAR_WEIGHT>
397.83

> <EXACT_MASS>
397.120462

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.562710724448564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13),11-tetraene-11-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6542797513181725

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.447057265936005

> <JCHEM_PKA_STRONGEST_BASIC>
6.20144920703161

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
94.93589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13),11-tetraene-11-carboxylic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002388

> <NAME>
Ofloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB01165

> <DRUG_NAME>
Ofloxacin

> <CAS_NUMBER>
118120-51-7

> <UNII>
I2UWV315WA

$$$$