Mrv1652304032019092D 16 16 0 0 0 0 999 V2000 1.2822 4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 3.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 5.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 4.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 12 6 1 0 0 0 0 13 5 1 4 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 M END > <DATABASE_ID> BMDB0063627 > <DATABASE_NAME> bmdb > <SMILES> CC(N=C(O)C(N)CC1=CN=CN1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) > <INCHI_KEY> FRJIAZKQGSCKPQ-UHFFFAOYSA-N > <FORMULA> C9H14N4O3 > <MOLECULAR_WEIGHT> 226.2325 > <EXACT_MASS> 226.106590334 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 30 > <JCHEM_AVERAGE_POLARIZABILITY> 22.369360491143865 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid > <ALOGPS_LOGP> -2.83 > <JCHEM_LOGP> -4.936151119445505 > <ALOGPS_LOGS> -1.89 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.9846989896096985 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.0682676863467955 > <JCHEM_PKA_STRONGEST_BASIC> 9.525455508692104 > <JCHEM_POLAR_SURFACE_AREA> 124.59000000000002 > <JCHEM_REFRACTIVITY> 55.8781 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.89e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}propanoic acid > <JCHEM_VEBER_RULE> 0 > <BMDB_ID> BMDB0063627 > <GENERIC_NAME> Histidinyl-Alanine $$$$