1044
  Mrv0541 02231215122D          

 27 30  0  0  1  0            999 V2000
    3.7935    1.1846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -0.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01044

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)

> <INCHI_KEY>
XUBOMFCQGDBHNK-UHFFFAOYSA-N

> <FORMULA>
C19H22FN3O4

> <MOLECULAR_WEIGHT>
375.3941

> <EXACT_MASS>
375.159434412

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04343970985918488

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29315036250336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.618760840164058

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.493478194922758

> <JCHEM_PKA_STRONGEST_BASIC>
8.816025532876665

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
98.82140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01044

> <SECONDARY_ACCESSION_NUMBERS>
APRD00996

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Gatifloxacin

> <SYNONYMS>
1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid; 1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid; Gatifloxacin; Gatifloxacin anhydrous; Gatifloxacine; Gatifloxacino; Gatifloxacinum

> <PRODUCTS>
Apo-gatifloxacin; Gati-Dex; Gatifloxacin; Jamp Gatifloxacin; Novo-gatifloxacin; Pred Phos - Gati; Pred Phos-Gati-Brom; Pred-Gati; Pred-Gati-Brom; Sandoz Gatifloxacin; Tequin; Tequin IV; Zymar; Zymaxid

> <SALTS>
Gatifloxacin hemihydrate; Gatifloxacin sesquihydrate

$$$$