Mrv1652304062013312D          

 21 21  0  0  0  0            999 V2000
    5.5583   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   -4.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063825

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O6/c14-9(6-11(17)18)12(19)15-10(13(20)21)5-7-1-3-8(16)4-2-7/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)

> <INCHI_KEY>
NALWOULWGHTVDA-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O6

> <MOLECULAR_WEIGHT>
296.2759

> <EXACT_MASS>
296.100836254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.645898393058488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-2.9396380143636542

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6993364365357713

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9963164134945903

> <JCHEM_PKA_STRONGEST_BASIC>
8.482983834123072

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
70.42999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063825

> <GENERIC_NAME>
Aspartyl-Tyrosine

$$$$