Mrv1572004221605302D          

 24 27  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    0.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  6  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  6  1  0  0  0  0
 23 14  1  0  0  0  0
  7 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11774

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2C1(N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1

> <INCHI_KEY>
XAGMUUZPGZWTRP-ZETCQYMHSA-N

> <FORMULA>
C16H15FN2O4

> <MOLECULAR_WEIGHT>
318.304

> <EXACT_MASS>
318.101585134

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.763427096528766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.0095917023648966

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.585554546935236

> <JCHEM_PKA_STRONGEST_BASIC>
8.158173520156941

> <JCHEM_POLAR_SURFACE_AREA>
92.86

> <JCHEM_REFRACTIVITY>
80.0314

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pazufloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11774

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pazufloxacin

> <SYNONYMS>
Pazufloxacin

> <SALTS>
Pazufloxacin Mesilate

$$$$