Mrv1652304062013482D 19 19 0 0 0 0 999 V2000 9998.880610000.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.5954 9999.7892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.309310000.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.0248 9999.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10001.742510000.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10002.4560 9999.7892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10003.171610000.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.309310001.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.5954 9998.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.494910000.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.8275 9999.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.0824 9999.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.9074 9999.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.1623 9999.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.743510001.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.029610001.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.458510001.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.8856 9999.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.4555 9998.9642 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 9 1 1 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 13 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 6 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 6 19 1 6 0 0 0 M END > <DATABASE_ID> FDB111917 > <DATABASE_NAME> foodb > <SMILES> CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1 > <INCHI_KEY> IDXZDKMBEXLFMB-HGNGGELXSA-N > <FORMULA> C12H20N4O3 > <MOLECULAR_WEIGHT> 268.317 > <EXACT_MASS> 268.15354052 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 39 > <JCHEM_AVERAGE_POLARIZABILITY> 28.20552099910099 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-methylpentanoic acid > <ALOGPS_LOGP> -1.77 > <JCHEM_LOGP> -2.4207086787704584 > <ALOGPS_LOGS> -1.82 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.930789833434062 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.6044222693895995 > <JCHEM_PKA_STRONGEST_BASIC> 7.838534109238763 > <JCHEM_POLAR_SURFACE_AREA> 121.10000000000001 > <JCHEM_REFRACTIVITY> 68.38730000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.05e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-methylpentanoic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB111917 > <GENERIC_NAME> Histidylisoleucine $$$$