Mrv0541 08221313372D          

 29 31  0  0  1  0            999 V2000
   -2.7087   -1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -0.1561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5081   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -1.2027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.2723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -0.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -0.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
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 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 10 22  1  1  0  0  0
 23  6  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 10 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000018

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]1(N)CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClFN3O3.ClH/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23;/h7,9-11H,1-6,8,22H2,(H,26,27);1H/t10-;/m1./s1

> <INCHI_KEY>
PMQBICKXAAKXAY-HNCPQSOCSA-N

> <FORMULA>
C19H22Cl2FN3O3

> <MOLECULAR_WEIGHT>
430.301

> <EXACT_MASS>
429.102225204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05201741691629784

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93019414287545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.5403667086905216

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.451831018676465

> <JCHEM_PKA_STRONGEST_BASIC>
9.842946659193412

> <JCHEM_POLAR_SURFACE_AREA>
86.87

> <JCHEM_REFRACTIVITY>
101.75079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000018

> <NAME>
Besifloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB06771

> <DRUG_NAME>
Besifloxacin

> <CAS_NUMBER>
405165-61-9

> <UNII>
7506A6J57T

$$$$