Mrv1652311211604322D          

 47 50  0  0  0  0            999 V2000
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   -0.9948   -0.1771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5665    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5665    0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -2.5938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6891   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6053   -0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5083   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -0.5944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1252   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7 10  1  0  0  0  0
  8  1  1  0  0  0  0
  9 12  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 12  8  2  0  0  0  0
  5 14  1  6  0  0  0
 15  9  1  0  0  0  0
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 11  7  2  0  0  0  0
 18 21  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001331

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@@]12CN(C[C@]1([H])[C@H]2NC(=O)[C@H](C)NC(=O)[C@H](C)N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H25F3N6O5.CH4O3S/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;1-5(2,3)4/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40);1H3,(H,2,3,4)/t10-,11-,14-,15+,20+;/m0./s1

> <INCHI_KEY>
CYETUYYEVKNSHZ-LGOOQLFJSA-N

> <FORMULA>
C27H29F3N6O8S

> <MOLECULAR_WEIGHT>
654.62

> <EXACT_MASS>
654.171967581

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.836983213834756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(1R,5S,6S)-6-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-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>
0.65

> <JCHEM_LOGP>
-0.833638064992216

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.740319517567093

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.412070246191823

> <JCHEM_PKA_STRONGEST_BASIC>
8.088238453315315

> <JCHEM_POLAR_SURFACE_AREA>
157.96

> <JCHEM_REFRACTIVITY>
135.63519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,5S,6S)-6-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-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

> <DRUGBANK_ID>
DBSALT001331

> <NAME>
Alatrofloxacin mesylate

> <DRUG_DRUGBANK_ID>
DB09335

> <DRUG_NAME>
Alatrofloxacin

> <CAS_NUMBER>
157605-25-9

> <UNII>
2IXX802851

$$$$