978
  Mrv0541 02231215092D          

 25 27  0  0  1  0            999 V2000
    4.9508   -1.0455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    1.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00978

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)

> <INCHI_KEY>
ZEKZLJVOYLTDKK-UHFFFAOYSA-N

> <FORMULA>
C17H19F2N3O3

> <MOLECULAR_WEIGHT>
351.3479

> <EXACT_MASS>
351.139447899

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0371912662288085

> <JCHEM_AVERAGE_POLARIZABILITY>
34.71562433347266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.42780901414013695

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4513945397764525

> <JCHEM_PKA_STRONGEST_BASIC>
8.783937607709731

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
90.11200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00978

> <SECONDARY_ACCESSION_NUMBERS>
APRD01076

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lomefloxacin

> <SYNONYMS>
(±)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid; 1,4-Dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid; LFLX; Lomefloxacin; Lomefloxacine; Lomefloxacino; Lomefloxacinum

> <PRODUCTS>
Maxaquin

> <INTERNATIONAL_BRANDS>
Bareon

> <SALTS>
Lomefloxacin hydrochloride

$$$$