Mrv1572004101616092D          

 37 40  0  0  0  0            999 V2000
    4.2674    0.1018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    2.0777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -0.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -2.9027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    1.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    0.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -0.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924    0.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    0.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -1.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    0.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    0.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    0.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5341   -0.6416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3794   -0.6416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4526    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    0.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -1.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 34  1  0  0  0  0
  5 25  2  0  0  0  0
  6 30  2  0  0  0  0
  7 30  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 12  1  6  0  0  0
 13 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  6  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  6  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000992

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[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.CH4O3S/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;1-5(2,3)4/h1-4,7,10-11,16H,5-6,24H2,(H,29,30);1H3,(H,2,3,4)/t10-,11+,16+;

> <INCHI_KEY>
DYNZICQDCVYXFW-AHZSKCOESA-N

> <FORMULA>
C21H19F3N4O6S

> <MOLECULAR_WEIGHT>
512.46

> <EXACT_MASS>
512.097740011

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33163550414938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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; methanesulfonic 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>
5.412947887842473

> <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>
0

> <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; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000992

> <NAME>
Trovafloxacin mesylate

> <DRUG_DRUGBANK_ID>
DB00685

> <DRUG_NAME>
Trovafloxacin

> <CAS_NUMBER>
147059-75-4

> <UNII>
0P1LKO80WN

$$$$