Mrv1909 07102021182D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00135

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
OUYCCCASQSFEME-QMMMGPOBSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009593146209001091

> <JCHEM_AVERAGE_POLARIZABILITY>
18.115446526423174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.4885940366836234

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792157836784154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533614

> <JCHEM_PKA_STRONGEST_BASIC>
9.185299922384795

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00135

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00059

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Tyrosine

> <SYNONYMS>
(−)-α-amino-p-hydroxyhydrocinnamic acid; (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; (S)-(-)-Tyrosine; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (S)-3-(p-Hydroxyphenyl)alanine; (S)-alpha-amino-4-Hydroxybenzenepropanoic acid; (S)-Tyrosine; (S)-α-amino-4-hydroxybenzenepropanoic acid; 4-hydroxy-L-phenylalanine; L-Tyrosin; L-tyrosine; Tirosina; Tyr; Tyrosine; Tyrosinum; Y

> <PRODUCTS>
2.5% Travasol Amino Acid Injection With Electrolytes In 10% Dextrose; 2.5% Travasol Amino Acid Injection With Electrolytes In 10% Dextrose Clinimix; 2.5% Travasol Amino Acid Injection Without Electrolytes In 10% Dextrose Quickmix; 2.5%travasol Amino Acid InJ.W.eleC.W.25%dex; 2.75% Travas. Amino Acid InJ.W.elecw.25%dex; 2.75% Travasol Amino Acid Injection With Electrolytes In 25% Dextrose Quickmix; 2.75% Travasol Amino Acid Injection With Electrolytes In 5% Dextrose Quickmix; 2.75%travasol Amino Acid InJ.W.eleC.W.5%dex.; 20% Prosol; 4.25% Amino Acid Injection Without Electrolytes In 20% Dextrose Quickmix; 4.25% Travasol Amino Acid Injection With Electrolytes In 10% Dextrose; 4.25% Travasol Amino Acid Injection With Electrolytes In 20% Dextrose; 4.25% Travasol Amino Acid Injection With Electrolytes In 20% Dextrose Quickmix; 4.25% Travasol Amino Acid Injection With Electrolytes In 25% Dextrose; 4.25% Travasol Amino Acid Injection With Electrolytes In 5% Dextrose Quickmix; 4.25% Travasol Amino Acid Injection Without Electrlytes In 10% Dextrose; 4.25% Travasol Amino Acid Injection Without Electrolytes In 20% Dextrose; 4.25% Travasol Amino Acid Injection Without Electrolytes In 25% Dextrose; 4.25% Travasol Amino Acid Without Electrolytes In 5% Dextrose Quickmix; 4.25%trav. Amino Acid InJ.W.O.elect.5%dext.; 4.25%travasol Amino Acid InJ.W.elecw.5%dex.; 5% Travasol Amino Acid Injection With Electrolytes In 20% Dextrose; 5% Travasol Amino Acid Injection Without Electrolytes In 20% Dextrose; 5% Travasol Amino Acid Injection Without Electrolytes In 25% Dextrose; Aminosyn; Aminosyn 10% W Electrolytes; Aminosyn 3.5% M; Aminosyn 5%; Aminosyn 7%; Aminosyn 8.5%; Aminosyn 8.5% Injection With Electrolytes; Aminosyn Sulfite Free; Aminosyn-PF; Aminosyn-PF 10%; Aminosyn-PF 7%; Appbutamone; Appbutamone-D; Appformin; Appformin-D; Clinimix; Clinimix 2.5% Travasol Aa Without Electrolytes In 10% Dextrose Injec; Clinimix E; Clinisol; Essepna; Kabiven; Novamine; Nutrineal Pd4; Oil; Olimel 3.3% E; Olimel 4.4%; Olimel 4.4% E; Olimel 5.7%; Olimel 5.7% E; Olimel 7.6%; Olimel 7.6% E; Perikabiven; Periolimel 2.5% E; Plenamine; Premasol - sulfite-free (Amino Acid); Primene; Primene 10%; Primene 10%-liq IV; ProSol; Quick Mix 2.5% Travasol Aa With Electrolytes With 25% Dextrose Injec; RenAmin; Renamin (amino Acids) Injection; Smofkabiven; Smofkabiven Electrolyte Free; Smofkabiven Extra Nitrogen; Smofkabiven Extra Nitrogen Electrolyte Free; Smofkabiven Peripheral; Synthamin; Travasol; Travasol Amino Acid Inj 5.5%; Travasol Amino Acid Inj 8.5%; Travasol E; Travasol Inj Without Electrolytes 5.5%; Travasol Inj Without Electrolytes 8.5%; TrophAmine; Vamin 18 Electrolyte-free; Vamin N

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