Mrv0541 09241312372D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00156

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

> <INCHI_KEY>
AYFVYJQAPQTCCC-GBXIJSLDSA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.1192

> <EXACT_MASS>
119.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009828639137665948

> <JCHEM_AVERAGE_POLARIZABILITY>
11.078258022254147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-3.4709635238772347

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.953369305664726

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207432028688761

> <JCHEM_PKA_STRONGEST_BASIC>
9.002504827404067

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
26.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00156

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00057

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Threonine

> <SYNONYMS>
(2S,3R)-(-)-Threonine; (2S)-threonine; 2-Amino-3-hydroxybutyric acid; L-(-)-Threonine; L-2-Amino-3-hydroxybutyric acid; L-alpha-amino-beta-hydroxybutyric acid; L-Threonin; L-Threonine; L-α-amino-β-hydroxybutyric acid; Thr; Threonine; Threoninum; Treonina

> <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; 8.5% Freamine III; Aminoderm Poudre; Aminosyn; Aminosyn 10% W Electrolytes; Aminosyn 3.5% M; Aminosyn 5%; Aminosyn 7%; Aminosyn 8.5%; Aminosyn 8.5% Injection With Electrolytes; Aminosyn HF; Aminosyn II; Aminosyn II 10% With Electrolytes; Aminosyn II 5% Inj; Aminosyn II 7% Injection; Aminosyn II 7% M In 10% Dextrose(dual Chamber); Aminosyn II 7% With 10% Dextrose; Aminosyn II 7% With 50% Dextrose; Aminosyn II 8.5% Injection; Aminosyn II 8.5% M In 20% Dextrose (dual Chamber); Aminosyn II 8.5% With 50% Dextrose; Aminosyn II In Dextrose Injection; Aminosyn II and Dextrose; Aminosyn II in Dextrose; Aminosyn II with Electrolytes; Aminosyn II with Electrolytes in Dextrose with Calcium; Aminosyn RF; Aminosyn RF Injection; Aminosyn Sulfite Free; Aminosyn-PF; Aminosyn-PF 10%; Aminosyn-PF 7%; Cicatrin Powder; Clinimix; Clinimix 2.5% Travasol Aa Without Electrolytes In 10% Dextrose Injec; Clinimix E; Clinisol; Essepna; FreAmine HBC; FreAmine III; HepatAmine; Hepatasol; Kabiven; NephrAmine; Nephramine Liq IV; Novamine; Nutrineal Pd4; 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; ProcalAmine; 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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