Mrv0541 08221314232D          

 26 27  0  0  0  0            999 V2000
    0.6287   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    1.1385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -1.3365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -1.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  4  1  0  0  0  0
 20  9  1  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22  5  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000795

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19F2N3O3.ClH/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);1H

> <INCHI_KEY>
KXEBLAPZMOQCKO-UHFFFAOYSA-N

> <FORMULA>
C17H20ClF2N3O3

> <MOLECULAR_WEIGHT>
387.809

> <EXACT_MASS>
387.116125638

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.037191266228808285

> <JCHEM_AVERAGE_POLARIZABILITY>
34.55906441518215

> <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 hydrochloride

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.4278090141401373

> <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>
5.451394539776448

> <JCHEM_PKA_STRONGEST_BASIC>
8.783937607709735

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
90.11199999999998

> <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>
DBSALT000795

> <NAME>
Lomefloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00978

> <DRUG_NAME>
Lomefloxacin

> <CAS_NUMBER>
98079-52-8

> <UNII>
9VC7S3ZXXB

$$$$