Mrv1572004221606122D          

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M  END
> <DATABASE_ID>
DBSALT001994

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CS(O)(=O)=O.[H][C@]1(C)NCC2=C1C=CC(=C2)C1=C(OC(F)F)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20F2N2O4.CH4O3S.H2O/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30;1-5(2,3)4;/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30);1H3,(H,2,3,4);1H2/t11-;;/m1../s1

> <INCHI_KEY>
IGTHEWGRXUAFKF-NVJADKKVSA-N

> <FORMULA>
C24H26F2N2O8S

> <MOLECULAR_WEIGHT>
540.53

> <EXACT_MASS>
540.137793305

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38375035912865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonic acid hydrate

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.6222796387144944

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0503735569164645

> <JCHEM_PKA_STRONGEST_BASIC>
8.879737479108723

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
110.36869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid methanesulfonic acid hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001994

> <NAME>
Garenoxacin mesylate

> <DRUG_DRUGBANK_ID>
DB06160

> <DRUG_NAME>
Garenoxacin

> <CAS_NUMBER>
223652-90-2

> <UNII>
OXI6EF55FR

$$$$