Mrv1718008311812202D          

 31 33  0  0  0  0            999 V2000
    0.0096    0.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -0.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    2.0896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -2.9069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209   -1.2284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  2  0  0  0  0
 19 28  1  0  0  0  0
 20 12  2  0  0  0  0
 21 27  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 26  7  1  0  0  0  0
 27 16  2  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 31 24  1  0  0  0  0
  6  4  1  0  0  0  0
 21 15  2  0  0  0  0
 13 11  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000794

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1CN(CCN1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N3O3.ClH/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23;/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30);1H

> <INCHI_KEY>
DDVJEYDLTXRYAJ-UHFFFAOYSA-N

> <FORMULA>
C21H19ClF3N3O3

> <MOLECULAR_WEIGHT>
453.85

> <EXACT_MASS>
453.1067037

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36347819626454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.0611201614149355

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.410537446439347

> <JCHEM_PKA_STRONGEST_BASIC>
8.763924760266072

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
104.5341

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temafloxacin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000794

> <NAME>
Temafloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB01405

> <DRUG_NAME>
Temafloxacin

> <CAS_NUMBER>
105784-61-0

> <UNII>
OC5IGJ7J6I

$$$$