Mrv1572004011619052D          

 53 58  0  0  0  0            999 V2000
    1.8489   -1.6854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    5.9361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -4.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    3.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -3.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -6.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4200    5.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -2.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -5.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    2.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -1.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    5.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    5.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2944   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    4.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    4.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -5.4550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1213    2.1664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8489   -4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    5.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -5.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489   -2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    5.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5858    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    4.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1245    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725    3.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2835   -4.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    2.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -5.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 29  1  0  0  0  0
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  4 28  1  0  0  0  0
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 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001001

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1.C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/2C18H20FN3O4.H2O/c2*1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h2*7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H2/t2*10-;/m00./s1

> <INCHI_KEY>
SUIQUYDRLGGZOL-RCWTXCDDSA-N

> <FORMULA>
C36H42F2N6O9

> <MOLECULAR_WEIGHT>
740.762

> <EXACT_MASS>
740.298133282

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
36.525519023007206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid) hydrate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6542797513181725

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.447057265936005

> <JCHEM_PKA_STRONGEST_BASIC>
6.20144920703161

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
94.93590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(levofloxacin) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001001

> <NAME>
Levofloxacin hemihydrate

> <DRUG_DRUGBANK_ID>
DB01137

> <DRUG_NAME>
Levofloxacin

> <CAS_NUMBER>
138199-71-0

> <UNII>
6GNT3Y5LMF

$$$$