Mrv1909 11281920422D          

 11 11  0  0  0  0            999 V2000
   -0.7942   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7942   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.1761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -1.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  4  1  2  0  0  0  0
  8  4  1  0  0  0  0
  3  5  1  1  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00117

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
HNDVDQJCIGZPNO-YFKPBYRVSA-N

> <FORMULA>
C6H9N3O2

> <MOLECULAR_WEIGHT>
155.1546

> <EXACT_MASS>
155.069476547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.670259477862192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.6160224799542067

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941172308417476

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8499726767043654

> <JCHEM_PKA_STRONGEST_BASIC>
9.437137464922305

> <JCHEM_POLAR_SURFACE_AREA>
92.0

> <JCHEM_REFRACTIVITY>
38.059

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorobenzyl alcohol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00117

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00030

> <DRUG_GROUPS>
investigational; nutraceutical

> <GENERIC_NAME>
Histidine

> <SYNONYMS>
(S)-4-(2-Amino-2-carboxyethyl)imidazole; (S)-a-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-amino-1H-Imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propionic acid; (S)-α-amino-1H-Imidazole-4-propanoic acid; HIS; Histidina; Histidine; L-(−)-histidine; L-Histidin; L-Histidine

> <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; 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%; CAREDO Treating Periodontitis Toothpastes 100g; 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%; Trepoxen-250; Trepoxicam-7.5; TrophAmine; Vamin 18 Electrolyte-free; Vamin N

> <SALTS>
Copper histidine; Histidine monohydrochloride monohydrate

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