Mrv1909 03042003432D          

 31 35  0  0  0  0            999 V2000
   -3.3597    0.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5347    0.6618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9827    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    0.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    0.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.2656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -0.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -2.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    1.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -0.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    2.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  2  0  0  0  0
 12 20  1  0  0  0  0
 17 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  3  0  0  0  0
  6 30  1  6  0  0  0
  5 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11453

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1C#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN4O3/c22-16-6-13-18(26(12-3-4-12)9-15(20(13)27)21(28)29)14(7-23)19(16)25-8-11-2-1-5-24-17(11)10-25/h6,9,11-12,17,24H,1-5,8,10H2,(H,28,29)/t11-,17+/m0/s1

> <INCHI_KEY>
LZLXHGFNOWILIY-APPDUMDISA-N

> <FORMULA>
C21H21FN4O3

> <MOLECULAR_WEIGHT>
396.422

> <EXACT_MASS>
396.159768715

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010236656991888693

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70486115594384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.49297377146124327

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.329347617786302

> <JCHEM_PKA_STRONGEST_BASIC>
9.491067176605503

> <JCHEM_POLAR_SURFACE_AREA>
96.66999999999999

> <JCHEM_REFRACTIVITY>
105.48239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11453

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Pradofloxacin

> <SYNONYMS>
Pradofloxacin

$$$$