1208
  Mrv0541 02231215192D          

 28 31  0  0  1  0            999 V2000
    5.2224   -1.1591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -0.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  6  0  0  0
 15 17  1  0  0  0  0
 15 27  1  6  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01208

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+

> <INCHI_KEY>
DZZWHBIBMUVIIW-DTORHVGOSA-N

> <FORMULA>
C19H22F2N4O3

> <MOLECULAR_WEIGHT>
392.3998

> <EXACT_MASS>
392.165997

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.054678038370972036

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35293028131104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.08122883766660044

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.44107063357744

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.561477805824303

> <JCHEM_PKA_STRONGEST_BASIC>
8.879278471578871

> <JCHEM_POLAR_SURFACE_AREA>
98.89999999999999

> <JCHEM_REFRACTIVITY>
101.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01208

> <SECONDARY_ACCESSION_NUMBERS>
APRD01231

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Sparfloxacin

> <SYNONYMS>
cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid; Sparfloxacin

> <INTERNATIONAL_BRANDS>
Zagam

$$$$