Mrv1909 12102017252D          

 19 17  0  0  0  0            999 V2000
    0.7144    1.1129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -2.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -2.7678    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  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
  6 12  1  0  0  0  0
  1 13  1  1  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003122

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4.2H2O/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);2*1H2/t9-;;/m0../s1

> <INCHI_KEY>
VELZBUAWAUZDLF-WWPIYYJJSA-N

> <FORMULA>
C11H18N2O6

> <MOLECULAR_WEIGHT>
274.273

> <EXACT_MASS>
274.116486308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07295427750747197

> <JCHEM_AVERAGE_POLARIZABILITY>
23.088034775983814

> <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 dihydrate

> <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>
112.64999999999999

> <JCHEM_REFRACTIVITY>
59.9007

> <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>
DBSALT003122

> <NAME>
Glycyltyrosine dihydrate

> <DRUG_DRUGBANK_ID>
DB15991

> <DRUG_NAME>
Glycyltyrosine

> <CAS_NUMBER>
39630-46-1

> <UNII>
269373P3AW

$$$$