Mrv1572004221605012D          

 29 31  0  0  0  0            999 V2000
    1.6586   -2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -3.3737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.5763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.8987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -0.0737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -0.0737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    2.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    2.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    1.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001657

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F2N3O3.ClH/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24;/h1-4,9-11,23H,5-8H2,(H,27,28);1H

> <INCHI_KEY>
KNWODGJQLCISLC-UHFFFAOYSA-N

> <FORMULA>
C20H18ClF2N3O3

> <MOLECULAR_WEIGHT>
421.83

> <EXACT_MASS>
421.1004755

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.151369884958356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.5644399522848565

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.73951161836137

> <JCHEM_PKA_STRONGEST_BASIC>
8.67628873772481

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
99.89889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarafloxacin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001657

> <NAME>
Sarafloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB11491

> <DRUG_NAME>
Sarafloxacin

> <CAS_NUMBER>
91296-87-6

> <UNII>
I36JP4Q9DF

$$$$