Mrv1652312081619462D          

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   -1.2509    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001107

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3C[C@@H]4NCCO[C@H]4C3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN4O4.ClH/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15;/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28);1H/t15-,16-;/m0./s1

> <INCHI_KEY>
CQMSQUOHWYYEKM-MOGJOVFKSA-N

> <FORMULA>
C20H20ClFN4O4

> <MOLECULAR_WEIGHT>
434.85

> <EXACT_MASS>
434.115711

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73777297935636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.0753612003166764

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.520373409118641

> <JCHEM_PKA_STRONGEST_BASIC>
7.539196803096166

> <JCHEM_POLAR_SURFACE_AREA>
105.89999999999999

> <JCHEM_REFRACTIVITY>
102.07589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(4aS,7aS)-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001107

> <NAME>
finafloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB09047

> <DRUG_NAME>
Finafloxacin

> <CAS_NUMBER>
209342-41-6

> <UNII>
2G22PNZ052

$$$$