Mrv1572004101616072D          

 32 36  0  0  0  0            999 V2000
    0.8739    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    0.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    2.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    0.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -0.3918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    2.0832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    2.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -2.9082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    0.0485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1129   -0.6441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2744   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -0.6393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1274    0.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -1.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -1.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 18 21  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 27  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  6  0  0  0
 29 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00685

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)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>
WVPSKSLAZQPAKQ-CDMJZVDBSA-N

> <FORMULA>
C20H15F3N4O3

> <MOLECULAR_WEIGHT>
416.36

> <EXACT_MASS>
416.109624848

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11757279617303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,5S,6S)-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>
0.13645476717269145

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4129478878424715

> <JCHEM_PKA_STRONGEST_BASIC>
9.440102776764602

> <JCHEM_POLAR_SURFACE_AREA>
99.76

> <JCHEM_REFRACTIVITY>
101.04039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,5S,6S)-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

> <SECONDARY_ACCESSION_NUMBERS>
APRD01281

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Trovafloxacin

> <SYNONYMS>
Trovafloxacin; trovafloxacino

> <PRODUCTS>
Trovan; Trovan Tablets 100mg; Trovan Tablets 200mg

> <INTERNATIONAL_BRANDS>
Trovan

> <SALTS>
Trovafloxacin hydrochloride; Trovafloxacin mesylate

$$$$