Mrv1572004221605222D          

 32 36  0  0  0  0            999 V2000
    4.5928    4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    4.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062    0.3002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    3.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    1.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -1.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -2.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    6.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    5.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    5.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.3002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 16 10  2  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23  9  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 15  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  2  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
 32 11  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11892

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCN(CC2=C(C)OC(=O)O2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)

> <INCHI_KEY>
PWNMXPDKBYZCOO-UHFFFAOYSA-N

> <FORMULA>
C21H20FN3O6S

> <MOLECULAR_WEIGHT>
461.46

> <EXACT_MASS>
461.105684713

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.944541727204026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl]piperazin-1-yl}-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.493977008178067

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.896677654080264

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.028546900007003

> <JCHEM_PKA_STRONGEST_BASIC>
5.163019608969104

> <JCHEM_POLAR_SURFACE_AREA>
99.62

> <JCHEM_REFRACTIVITY>
127.36879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prulifloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11892

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Prulifloxacin

> <SYNONYMS>
Prulifloxacin

$$$$