Mrv1652304062014232D          

 20 20  0  0  0  0            999 V2000
    4.7289   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.3645    0.0000 O   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064126

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5/c1-7(16)11(13(19)20)15-12(18)10(14)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)

> <INCHI_KEY>
MFEVVAXTBZELLL-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O5

> <MOLECULAR_WEIGHT>
282.2924

> <EXACT_MASS>
282.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.326828679701265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.6582339320130046

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518304276112358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4522163299417983

> <JCHEM_PKA_STRONGEST_BASIC>
8.020580078501448

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
70.3571

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064126

> <GENERIC_NAME>
Tyrosyl-Threonine

$$$$