Mrv1652304032019102D 17 17 0 0 0 0 999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 7 1 2 0 0 0 0 7 2 1 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 9 1 0 0 0 0 13 6 1 4 0 0 0 13 11 2 0 0 0 0 14 8 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 M END > <DATABASE_ID> BMDB0063629 > <DATABASE_NAME> bmdb > <SMILES> NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16) > <INCHI_KEY> HPYDSVWYXXKHRD-UHFFFAOYSA-N > <FORMULA> C11H14N2O4 > <MOLECULAR_WEIGHT> 238.2399 > <EXACT_MASS> 238.095356946 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 31 > <JCHEM_AVERAGE_POLARIZABILITY> 23.934649470301736 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid > <ALOGPS_LOGP> -2.02 > <JCHEM_LOGP> -2.055742636604936 > <ALOGPS_LOGS> -2.42 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 4.093972501943448 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.1400614372733235 > <JCHEM_PKA_STRONGEST_BASIC> 9.837428673645537 > <JCHEM_POLAR_SURFACE_AREA> 116.14000000000001 > <JCHEM_REFRACTIVITY> 60.42240000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.96e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> {[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid > <JCHEM_VEBER_RULE> 0 > <BMDB_ID> BMDB0063629 > <GENERIC_NAME> Tyrosyl-Glycine $$$$