Mrv1652309042000172D 16 15 0 0 0 0 999 V2000 0.7985 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 0.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.4610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2275 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 0.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -1.2860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3449 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -2.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 -1.2860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -0.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16 8 1 0 0 0 0 8 1 1 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 6 4 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 1 0 0 0 8 9 2 0 0 0 0 10 16 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 15 14 1 0 0 0 0 M END > <DATABASE_ID> M2MDB000232 > <DATABASE_NAME> M2MDB > <SMILES> N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 > <INCHI_KEY> RITKHVBHSGLULN-WHFBIAKZSA-N > <FORMULA> C8H14N2O5S > <MOLECULAR_WEIGHT> 250.272 > <EXACT_MASS> 250.062342258 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 30 > <JCHEM_AVERAGE_POLARIZABILITY> 23.361346952294173 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid > <ALOGPS_LOGP> -2.53 > <JCHEM_LOGP> -3.772310175782215 > <ALOGPS_LOGS> -1.98 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.7783691650062323 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.9096914223488342 > <JCHEM_PKA_STRONGEST_BASIC> 9.239048816239574 > <JCHEM_POLAR_SURFACE_AREA> 129.72 > <JCHEM_REFRACTIVITY> 56.311400000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.62e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> gamma-glutamylcysteine > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB01049 > <GENERIC_NAME> gamma-Glutamylcysteine $$$$