Mol:BMCCCC--k018

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Copyright: ARM project http://www.metabolome.jp/
 14 15  0  0  1  0  0  0  0  0999 V2000
    4.9928    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    0.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7141   -0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241   -2.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.5387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9874    1.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  3  4  2  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 10 14  1  1  0  0  0
  2  1  1  6  0  0  0
 14  3  1  0  0  0  0
  1 11  1  0  0  0  0
  3  2  1  0  0  0  0
  1 12  2  0  0  0  0
S  SKP  7
ID	BMCCCC--k018
NAME	Clavaminic acid
FORMULA	C8H10N2O4
EXACTMASS	198.064
AVERAGEMASS	198.176
SMILES	NCC=C(O1)[C@@H](C(O)=O)N(C(=O)2)[C@H](C2)1
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C06660
M  END

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