Mrv0541 02241216242D          

 26 29  0  0  0  0            999 V2000
    0.7214   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.1600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    2.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    1.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -3.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -2.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11404

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

> <INCHI_KEY>
SPFYMRJSYKOXGV-UHFFFAOYSA-N

> <FORMULA>
C19H22FN3O3

> <MOLECULAR_WEIGHT>
359.3947

> <EXACT_MASS>
359.16451979

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.30376800481091143

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52874223361873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.5066253656448519

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.546524776182474

> <JCHEM_PKA_STRONGEST_BASIC>
7.243882308602405

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
97.98269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11404

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Enrofloxacin

> <SYNONYMS>
Enrofloxacin; Enrofloxacine; Enrofloxacino; Enrofloxacinum

> <INTERNATIONAL_BRANDS>
Baytril

$$$$