Marvin  01201213432D          

 32 35  0  0  1  0            999 V2000
   12.1378   -4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8557   -5.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233   -5.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344   -3.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488   -5.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5669   -4.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087   -4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4164   -5.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488   -3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233   -3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2562   -6.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -6.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5635   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087   -3.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6983   -6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8385   -2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2745   -3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906   -3.4148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9857   -3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2711   -2.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9938   -5.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349   -4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9103   -5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -5.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0986   -6.0574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8633   -5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891   -6.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683   -6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -4.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839   -6.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517   -8.6883    0.0000 Cl  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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  6  0  0  0
 25 31  1  6  0  0  0
M  END
> <ID>
CHEBI:7008

> <NAME>
moxifloxacin hydrochloride

> <DEFINITION>
A hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride.

> <STAR>
3

> <SYNONYM>
Moxifloxacin HCl; 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid, monohydrochloride; (4aS-cis)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(octahydro-6H-pyrrolol(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid, monohydrochloride

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

> <BRAND_NAME>
Vigamox

> <FORMULA>
C21H25ClFN3O4; C21H24FN3O4.HCl

> <MASS>
437.89200

> <MONOISOTOPIC_MASS>
437.15176

> <CHARGE>
0

> <SMILES>
Cl.[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1

> <INCHI>
InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1

> <INCHIKEY>
IDIIJJHBXUESQI-DFIJPDEKSA-N

> <CAS_REGISTRY_NUMBER>
186826-86-8

> <REAXYS_REGISTRY_NUMBER>
8377447

> <CHEMIDPLUS>
186826-86-8

> <DRUGBANK_ACCESSION>
DB00218

> <KEGG_COMPOUND_ACCESSION>
C08054

> <KEGG_DRUG_ACCESSION>
D00874

> <PUBMED_CITATION>
20158483; 21746982; 22015966; 22219661

$$$$