Mrv1909 12102017222D          

 17 17  0  0  0  0            999 V2000
    1.0683    0.6167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7820    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -0.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15991

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1

> <INCHI_KEY>
XBGGUPMXALFZOT-VIFPVBQESA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.243

> <EXACT_MASS>
238.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9998166165110351

> <JCHEM_AVERAGE_POLARIZABILITY>
23.06392592668195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.5963756908663376

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52296128261458

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.396723031103098

> <JCHEM_PKA_STRONGEST_BASIC>
8.121183176199644

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
59.900700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycyl tyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycyltyrosine

> <SALTS>
Glycyltyrosine dihydrate

$$$$