26 29  0  0  0  0  0  0  0  0999 V2000
   21.7762  -14.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7762  -15.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9932  -16.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9932  -13.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1962  -14.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1900  -15.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4013  -16.4647    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   26.6186  -15.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6245  -14.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4133  -13.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3874  -17.8606    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.8303  -13.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8233  -12.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0411  -14.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9798  -12.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5581  -13.6578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5581  -16.4525    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   19.3481  -15.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1305  -16.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1224  -17.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3322  -18.5501    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.5501  -17.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3191  -19.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6783  -19.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0783  -19.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4016  -12.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 12 14  1  0     0  0
  5  4  2  0     0  0
  4 15  1  0     0  0
  4  1  1  0     0  0
  1 16  1  0     0  0
  5  6  1  0     0  0
  2 17  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 17  1  0     0  0
 21 23  1  0     0  0
  7 11  1  0     0  0
  1  2  2  0     0  0
 11 24  1  0     0  0
 11 25  1  0     0  0
 25 24  1  0     0  0
  9 12  1  0     0  0
 10 26  2  0     0  0
M  END
> <ID>
CHEBI:5543

> <NAME>
Grepafloxacin

> <STAR>
2

> <SYNONYM>
tomefloxacin; grepafloxacin hydrochloride hydrate; grepafloxacin hydrochloride; grepafloxacin HCl; Grepafloxacin

> <FORMULA>
C19H22FN3O3

> <MASS>
359.395

> <MONOISOTOPIC_MASS>
359.16452

> <CHARGE>
0

> <SMILES>
CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1

> <INCHI>
InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)

> <INCHIKEY>
AIJTTZAVMXIJGM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
119914-60-2

> <KEGG_COMPOUND_ACCESSION>
C11368

$$$$