Mrv1652304062013502D 25 27 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 0 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 10002.458510001.4379 0.0000 O 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 10003.9253 9999.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.477310000.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.064810001.1933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10003.257910001.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.1802 9999.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.9871 9998.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.5392 9999.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.284310000.3072 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 1 0 0 0 0 15 17 2 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 18 22 2 0 0 0 0 25 19 2 0 0 0 0 M END > <DATABASE_ID> FDB111925 > <DATABASE_NAME> foodb > <SMILES> N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1 > <INCHI_KEY> FBTYOQIYBULKEH-ZFWWWQNUSA-N > <FORMULA> C17H19N5O3 > <MOLECULAR_WEIGHT> 341.371 > <EXACT_MASS> 341.148789492 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 44 > <JCHEM_AVERAGE_POLARIZABILITY> 34.601271927930284 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid > <ALOGPS_LOGP> -0.92 > <JCHEM_LOGP> -1.9975924916907446 > <ALOGPS_LOGS> -3.14 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.915272755277236 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.616778417606598 > <JCHEM_PKA_STRONGEST_BASIC> 7.83853606828442 > <JCHEM_POLAR_SURFACE_AREA> 136.89000000000001 > <JCHEM_REFRACTIVITY> 90.49620000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.47e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB111925 > <GENERIC_NAME> Histidyltryptophan $$$$