Mrv1718006161818562D          

 55 60  0  0  0  0            999 V2000
    0.8254    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.4603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    1.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.4603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228   -2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371   -0.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -1.1747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    0.4603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973    1.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    0.4603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845   -1.1747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9371   -0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  2  0  0  0  0
 36 37  2  0  0  0  0
 36 54  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 46  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 51  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  2  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002718

> <DATABASE_NAME>
drugbank

> <SMILES>
O.COC1=C(N2CCNC(C)C2)C(F)=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1.COC1=C(N2CCNC(C)C2)C(F)=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/2C19H22FN3O4.H2O/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);1H2

> <INCHI_KEY>
ISCAXBHESPTGIQ-UHFFFAOYSA-N

> <FORMULA>
C38H46F2N6O9

> <MOLECULAR_WEIGHT>
768.816

> <EXACT_MASS>
768.329433411

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
38.145887005512265

> <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) hydrate

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.6082718483498593

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.493431670797589

> <JCHEM_PKA_STRONGEST_BASIC>
8.728572057005316

> <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) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002718

> <NAME>
Gatifloxacin hemihydrate

> <DRUG_DRUGBANK_ID>
DB01044

> <DRUG_NAME>
Gatifloxacin

> <CAS_NUMBER>
404858-36-2

> <UNII>
AN201CY09J

$$$$