685
  Mrv0541 02231214552D          

 32 36  0  0  1  0            999 V2000
    7.1488    2.0824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -1.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    0.1100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0382   -0.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8636   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889    0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666   -1.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  1  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00685

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CN(C[C@]1([H])C2N)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?

> <INCHI_KEY>
InChIKey=WVPSKSLAZQPAKQ-SOSAQKQKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34161930918822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
416.109624981

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15F3N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.1364504150057741

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
416.3533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.413119175733356

> <JCHEM_PKA_STRONGEST_BASIC>
9.440102792866124

> <JCHEM_POLAR_SURFACE_AREA>
99.75999999999999

> <JCHEM_REFRACTIVITY>
101.0404

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00685

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Trovafloxacin

> <BRANDS>
Trovan

> <SALTS>
Trovafloxacin mesylate

$$$$