1405
  Mrv0541 02231215282D          

 30 33  0  0  1  0            999 V2000
    7.1488    2.0824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01405

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N3O3/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)

> <INCHI_KEY>
QKDHBVNJCZBTMR-UHFFFAOYSA-N

> <FORMULA>
C21H18F3N3O3

> <MOLECULAR_WEIGHT>
417.3811

> <EXACT_MASS>
417.130026072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03493876923995232

> <JCHEM_AVERAGE_POLARIZABILITY>
39.6808568050872

> <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

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.0530354686121874

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.410572884654333

> <JCHEM_PKA_STRONGEST_BASIC>
8.851389322045831

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01405

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Temafloxacin

> <SYNONYMS>
Temafloxacin; Temafloxacina; Temafloxacine; Temafloxacinum

> <INTERNATIONAL_BRANDS>
Omniflox

> <SALTS>
Temafloxacin hydrochloride

$$$$