25273623
  -OEChem-10051722113D

 46 50  0     1  0  0  0  0  0999 V2000
    1.6380   -3.1557    0.0300 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -2.3912   -0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    0.0803   -1.4948 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8698   -0.3511    0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    0.5037   -1.1738 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.7447   -0.6864    0.6610 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7567    1.2634    0.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -0.5644   -0.1598 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3272    0.6062    0.9363 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7880    0.1968    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    1.3718   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.5457   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.2703   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -0.8359    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    2.6217    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    3.7955   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    3.2728   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    0.2752    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    0.1552    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -2.0870    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.1226    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -2.2350   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    1.0737    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -1.2980   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.0902   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -0.1233   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197   -1.0032   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    1.1549    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    0.0377   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4719    1.0490    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -0.4515    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.4358   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    2.3635   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -1.8909   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -2.4014    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155    1.7630   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    0.5621   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    2.0035   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    2.7996    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    4.7425    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    3.6309   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    2.7893   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    3.8698    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    1.2326    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -3.2196   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    1.9790    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 24  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 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB11393

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CN(C3=C(F)C=C4C(=O)C(=CN(C5CC5)C4=C3)C(O)=O)[C@]([H])(CN1C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1

> <INCHI_KEY>
QMLVECGLEOSESV-RYUDHWBXSA-N

> <FORMULA>
C19H20FN3O3

> <MOLECULAR_WEIGHT>
357.385

> <EXACT_MASS>
357.148869679

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60185005019139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.7120464045629222

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6469007819165125

> <JCHEM_PKA_STRONGEST_BASIC>
6.730415665366812

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
95.47089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
danofloxacin

> <JCHEM_VEBER_RULE>
0

$$$$