Mrv1909 07252216252D          

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    1.4204   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1347   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7058    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1347   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8493   -2.8874    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
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
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 18 23  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16850

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1CCN(C1)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)

> <INCHI_KEY>
WUWFMDMBOJLQIV-UHFFFAOYSA-N

> <FORMULA>
C19H15F3N4O3

> <MOLECULAR_WEIGHT>
404.349

> <EXACT_MASS>
404.109624848

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.030535127163059728

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17954847959617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.46908528519695025

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.22076963072099

> <JCHEM_PKA_STRONGEST_BASIC>
9.803198481047456

> <JCHEM_POLAR_SURFACE_AREA>
99.76

> <JCHEM_REFRACTIVITY>
98.34639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16850

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tosufloxacin

> <SYNONYMS>
Tosufloxacin

> <SALTS>
Tosufloxacin tosylate monohydrate

$$$$