Mrv1572004031617282D          

 57 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT001829

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1.COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/2C19H22FN3O4.3H2O/c2*1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;;;/h2*7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);3*1H2

> <INCHI_KEY>
RMJMZKDEVNTXHE-UHFFFAOYSA-N

> <FORMULA>
C38H50F2N6O11

> <MOLECULAR_WEIGHT>
804.846

> <EXACT_MASS>
804.35056278

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22325999336696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid) trihydrate

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.5803196184229166

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6853341271828555

> <JCHEM_PKA_STRONGEST_BASIC>
8.72871381504652

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
98.82139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(gatifloxacin) trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001829

> <NAME>
Gatifloxacin sesquihydrate

> <DRUG_DRUGBANK_ID>
DB01044

> <DRUG_NAME>
Gatifloxacin

> <CAS_NUMBER>
180200-66-2

> <UNII>
L4618BD7KJ

$$$$