CDK     0325211351

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -0.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -2.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -3.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -2.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -3.7593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7014   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -4.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -3.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  2  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
 20 24  1  1  0  0  0 
 22 25  2  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  7 11  1  0  0  0  0 
 14 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
M  END
> <ID>
CHEBI:167749

> <NAME>
Ofloxacin methyl ester

> <STAR>
2

> <IUPAC_NAME>
methyl 7-luoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

> <FORMULA>
C19H22FN3O4

> <MASS>
375.400

> <MONOISOTOPIC_MASS>
375.15943

> <CHARGE>
0

> <SMILES>
FC1=C(N2CCN(C)CC2)C=3OC[C@H](C)N4C3C(=C1)C(=O)C(C(=O)OC)=C4

> <INCHI>
InChI=1S/C19H22FN3O4/c1-11-10-27-18-15-12(17(24)13(9-23(11)15)19(25)26-3)8-14(20)16(18)22-6-4-21(2)5-7-22/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1

> <INCHIKEY>
HSVIINWFPKEOEQ-NSHDSACASA-N

$$$$