Mrv1652304062013502D          

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 9998.880610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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10005.315110001.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0063934

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O4/c16-12(6-10-7-17-8-18-10)14(21)19-13(15(22)23)5-9-1-3-11(20)4-2-9/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1

> <INCHI_KEY>
HTOOKGDPMXSJSY-STQMWFEESA-N

> <FORMULA>
C15H18N4O4

> <MOLECULAR_WEIGHT>
318.333

> <EXACT_MASS>
318.132805076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.758081643391627

> <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-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.4029564188278347

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.51371218779986

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.299098524541429

> <JCHEM_PKA_STRONGEST_BASIC>
7.829410514110785

> <JCHEM_POLAR_SURFACE_AREA>
141.33

> <JCHEM_REFRACTIVITY>
81.3906

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063934

> <GENERIC_NAME>
Histidyltyrosine

$$$$