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Showing structure for #
Mrv1652309042000292D 12 11 0 0 0 0 999 V2000 9985.2638 9984.9480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9985.2638 9984.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9985.9792 9983.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.6947 9984.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9985.9792 9982.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.9792 9985.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.6947 9984.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.9792 9986.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9984.5493 9985.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.8351 9984.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.1208 9985.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9982.4066 9984.9480 0.0000 N 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 1 0 0 0 0 M END > <DATABASE_ID> YMDB00028 > <DATABASE_NAME> YMDB > <SMILES> CC(=O)N[C@@H](CCCN)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 > <INCHI_KEY> JRLGPAXAGHMNOL-LURJTMIESA-N > <FORMULA> C7H14N2O3 > <MOLECULAR_WEIGHT> 174.1977 > <EXACT_MASS> 174.100442324 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 26 > <JCHEM_AVERAGE_POLARIZABILITY> 17.93686154192374 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-5-amino-2-acetamidopentanoic acid > <ALOGPS_LOGP> -2.73 > <JCHEM_LOGP> -3.5996013357873164 > <ALOGPS_LOGS> -0.66 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.840829091959762 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.8153807321669744 > <JCHEM_PKA_STRONGEST_BASIC> 9.904255219393407 > <JCHEM_POLAR_SURFACE_AREA> 92.41999999999999 > <JCHEM_REFRACTIVITY> 42.652300000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.78e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> N(2)-acetyl-L-ornithine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xab3e9e2c>