3357
  -OEChem-10061700023D

 44 46  0     0  0  0  0  0  0999 V2000
   -1.0480    1.6720    0.5353 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -2.8300   -0.5811 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    3.4534   -1.0830 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -2.5210   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.6954    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    0.4533   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -0.2991    0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558    0.1473   -0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    1.2314    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    0.7156   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -1.3612    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    1.2464   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060   -0.7636    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -0.5641   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    0.2273    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    0.4590    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9523    0.6693    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -1.8449   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.0837   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -2.1091   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    2.5886    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -1.3960   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    0.9149    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -0.2859    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    3.4106   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -0.4348    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    1.5659   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    0.2646   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -2.0197   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -1.9647    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    1.8349    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    1.9251   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065   -1.5875    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -0.2400    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6655   -0.1490    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791    1.3206   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.2398    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -3.1157   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    2.6370    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    3.0641    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.7628    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    2.9874   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    4.4387   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -1.8344    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  2  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04576

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XBJBPGROQZJDOJ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)

> <INCHI_KEY>
XBJBPGROQZJDOJ-UHFFFAOYSA-N

> <FORMULA>
C17H18F3N3O3

> <MOLECULAR_WEIGHT>
369.344

> <EXACT_MASS>
369.130025941

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.70668895600451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
1.1188913834833853

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.441407671700663

> <JCHEM_PKA_STRONGEST_BASIC>
6.06252787112316

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
90.83949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fleroxacin

> <JCHEM_VEBER_RULE>
0

$$$$