Mrv1652306031607012D          

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M  END
> <DATABASE_ID>
CHEM043530

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(N)C(O)=N[C@@]([H])(C)C(O)=NC1([H])[C@@]2([H])CN(C[C@@]12[H])C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20?/m0/s1

> <INCHI_KEY>
UUZPPAMZDFLUHD-LZGARRQBSA-N

> <FORMULA>
C26H25F3N6O5

> <MOLECULAR_WEIGHT>
558.518

> <EXACT_MASS>
558.183852418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.11512666883574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(1R,5S)-6-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.08771277079674163

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5096974736901387

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8603416687784948

> <JCHEM_PKA_STRONGEST_BASIC>
9.569701173450994

> <JCHEM_POLAR_SURFACE_AREA>
164.93999999999997

> <JCHEM_REFRACTIVITY>
136.67860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alatrofloxacin

> <JCHEM_VEBER_RULE>
0

> <NAME>
alatrofloxacin

> <CAS>
157605-25-9

$$$$