365
  Mrv0541 02231214382D          

 26 29  0  0  1  0            999 V2000
    7.1488    1.4608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 21  2  0  0  0  0
 13 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  2  0  0  0  0
 15 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00365

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)

> <INCHI_KEY>
AIJTTZAVMXIJGM-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>
0.07431747210730899

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85955366441456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.06830525905102827

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.684816189474824

> <JCHEM_PKA_STRONGEST_BASIC>
8.857954607105881

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
97.39939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00365

> <SECONDARY_ACCESSION_NUMBERS>
APRD01003

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Grepafloxacin

> <SYNONYMS>
Grepafloxacin

> <PRODUCTS>
Raxar

> <SALTS>
Grepafloxacin hydrochloride

$$$$