Mrv1572011261518572D          

 42 46  0  0  0  0            999 V2000
    3.1252    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    0.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.4052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1261   -0.3955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9948   -0.2645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1252    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -0.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5083   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    2.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -1.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    2.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -0.2645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8386   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    2.0552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.4682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -0.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -2.9141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -1.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7 10  1  0  0  0  0
  8  1  1  0  0  0  0
  9 12  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 12  8  2  0  0  0  0
  5 13  1  6  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16  2  1  0  0  0  0
 17  6  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 23  2  0  0  0  0
 26 16  2  0  0  0  0
 27 10  2  0  0  0  0
 28 18  2  0  0  0  0
 29 21  2  0  0  0  0
 30 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32 36  2  0  0  0  0
 33 20  1  0  0  0  0
 34 23  1  0  0  0  0
 35 19  1  0  0  0  0
 36 26  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 24 39  1  6  0  0  0
 31 40  1  1  0  0  0
  3 41  1  6  0  0  0
  4 42  1  6  0  0  0
 11  7  2  0  0  0  0
 12 20  1  0  0  0  0
 25 32  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09335

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20+/m0/s1

> <INCHI_KEY>
UUZPPAMZDFLUHD-VUJLHGSVSA-N

> <FORMULA>
C26H25F3N6O5

> <MOLECULAR_WEIGHT>
558.518

> <EXACT_MASS>
558.183852418

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.83698321385687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(1R,5S,6S)-6-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-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>
0.65

> <JCHEM_LOGP>
-0.833638064992216

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.740319517567093

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.412070246191823

> <JCHEM_PKA_STRONGEST_BASIC>
8.088238453315315

> <JCHEM_POLAR_SURFACE_AREA>
157.96

> <JCHEM_REFRACTIVITY>
135.63519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,5S,6S)-6-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-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>
DB09335

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Alatrofloxacin

> <SYNONYMS>
Alatrofloxacin

> <PRODUCTS>
Trovan I.V.

> <SALTS>
Alatrofloxacin mesylate

$$$$