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Showing structure for #
Mrv1652309042000322D 12 11 0 0 0 0 999 V2000 9985.8679 9985.5522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9985.8679 9984.7284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9986.5834 9984.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9987.2989 9984.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.5834 9983.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9986.5834 9985.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9987.2989 9985.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9986.5834 9986.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.1534 9985.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9984.4392 9985.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.7248 9985.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.0106 9985.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > <DATABASE_ID> YMDB00255 > <DATABASE_NAME> YMDB > <SMILES> CC(=O)N[C@@H](CCC=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1 > <INCHI_KEY> BCPSFKBPHHBDAI-LURJTMIESA-N > <FORMULA> C7H11NO4 > <MOLECULAR_WEIGHT> 173.1665 > <EXACT_MASS> 173.068807845 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 16.46435132967752 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-acetamido-5-oxopentanoic acid > <ALOGPS_LOGP> -0.43 > <JCHEM_LOGP> -1.2716316689999996 > <ALOGPS_LOGS> -0.97 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.388045160344994 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.7240106316656503 > <JCHEM_PKA_STRONGEST_BASIC> -1.800772242586961 > <JCHEM_POLAR_SURFACE_AREA> 83.47 > <JCHEM_REFRACTIVITY> 39.8061 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.86e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-acetyl-5-oxo-L-norvaline > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xb177ae8c>