487
  Mrv0541 02231214432D          

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    4.2364    1.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1488   -0.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00487

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20FN3O3/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/h8-10H,3-7H2,1-2H3,(H,23,24)

> <INCHI_KEY>
FHFYDNQZQSQIAI-UHFFFAOYSA-N

> <FORMULA>
C17H20FN3O3

> <MOLECULAR_WEIGHT>
333.3574

> <EXACT_MASS>
333.148869726

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.42346399883635416

> <JCHEM_AVERAGE_POLARIZABILITY>
34.424866990486265

> <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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.262121310530263

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.552766101567743

> <JCHEM_PKA_STRONGEST_BASIC>
7.00535384408004

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00487

> <SECONDARY_ACCESSION_NUMBERS>
APRD00108

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pefloxacin

> <SYNONYMS>
Pefloxacin; Pefloxacine; Pefloxacino; Pefloxacinum; PFLX

> <INTERNATIONAL_BRANDS>
Labocton

> <SALTS>
Pefloxacin mesylate; Pefloxacin mesylate dihydrate

$$$$