Mrv1652309272007422D 13 13 0 0 0 0 999 V2000 10000.336710000.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.0515 9999.9999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.764210000.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.4769 9999.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.764210001.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0515 9999.1770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.4830 9998.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.624610000.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.910110000.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.195610000.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.1955 9999.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9100 9998.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6246 9999.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 1 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 1 8 1 0 0 0 0 11 7 1 0 0 0 0 M END > <DATABASE_ID> CDB004812 > <DATABASE_NAME> CDB > <SMILES> N[C@@H](CC1=CC=C(O)C=C1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 > <INCHI_KEY> OUYCCCASQSFEME-QMMMGPOBSA-N > <FORMULA> C9H11NO3 > <MOLECULAR_WEIGHT> 181.1885 > <EXACT_MASS> 181.073893223 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 18.011281585436166 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid > <ALOGPS_LOGP> -2.39 > <JCHEM_LOGP> -1.4885940366836234 > <ALOGPS_LOGS> -1.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.792157836784154 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.9998472511533611 > <JCHEM_PKA_STRONGEST_BASIC> 9.185299922384795 > <JCHEM_POLAR_SURFACE_AREA> 83.55 > <JCHEM_REFRACTIVITY> 47.09720000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.67e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> L-tyrosine > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB004812 > <GENERIC_NAME> L-Tyrosine $$$$