Mrv1902 01271917582D          

 33 35  0  0  0  0            999 V2000
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   -0.7061    0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0072   -0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1860   -0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0072   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3605   -1.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0  0  0  0
  4  1  1  0  0  0  0
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  6  8  1  0  0  0  0
  7  2  1  0  0  0  0
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  9  4  1  0  0  0  0
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 33 31  1  0  0  0  0
  7  3  1  0  0  0  0
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 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002832

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CO\N=C1/CN(CC1CN)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+;

> <INCHI_KEY>
JIYMVSQRGZEYAX-CWUUNJJBSA-N

> <FORMULA>
C19H24FN5O7S

> <MOLECULAR_WEIGHT>
485.49

> <EXACT_MASS>
485.13804747

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29574788271371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.9161604827298079

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.351400123174255

> <JCHEM_PKA_STRONGEST_BASIC>
9.41218759945778

> <JCHEM_POLAR_SURFACE_AREA>
121.35000000000001

> <JCHEM_REFRACTIVITY>
99.74079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gemifloxacin mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002832

> <NAME>
Gemifloxacin mesylate

> <DRUG_DRUGBANK_ID>
DB01155

> <DRUG_NAME>
Gemifloxacin

> <CAS_NUMBER>
210353-53-0

> <UNII>
X4S9F8RL01

$$$$