Mrv1572004221606542D          

 50 53  0  0  1  0            999 V2000
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  5  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM020654

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(O)(=O)=O.[H][C@@](C)(N)C(O)=N[C@@]([H])(C)C(O)=N[C@]1(C)[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/C27H27F3N6O5.CH4O3S/c1-11(31)24(38)32-12(2)25(39)34-27(3)16-9-35(10-17(16)27)23-19(30)7-14-21(37)15(26(40)41)8-36(22(14)33-23)20-5-4-13(28)6-18(20)29;1-5(2,3)4/h4-8,11-12,16-17H,9-10,31H2,1-3H3,(H,32,38)(H,34,39)(H,40,41);1H3,(H,2,3,4)/t11-,12-,16-,17+,27+;/m0./s1

> <INCHI_KEY>
GVURNPFMBXMODZ-PWDIQFBWSA-N

> <FORMULA>
C28H31F3N6O8S

> <MOLECULAR_WEIGHT>
668.65

> <EXACT_MASS>
668.187617645

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.76971525029326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(1R,5S,6S)-6-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-6-methyl-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; methanesulfonic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.4856822026020155

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.083465178590628

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.813156344422067

> <JCHEM_PKA_STRONGEST_BASIC>
9.569701771011522

> <JCHEM_POLAR_SURFACE_AREA>
164.93999999999997

> <JCHEM_REFRACTIVITY>
141.3168000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Alatrofloxacin mesylate

> <CAS>
146961-77-5

$$$$