Mrv1909 11291917052D          

 12 12  0  0  0  0            999 V2000
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  1  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00120

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
COLNVLDHVKWLRT-QMMMGPOBSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.0319763846329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.184438468740489

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.469229772182635

> <JCHEM_PKA_STRONGEST_BASIC>
9.446936344396194

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
45.11630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00120

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00044

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Phenylalanine

> <SYNONYMS>
(S)-2-Amino-3-phenylpropionic acid; (S)-alpha-Amino-beta-phenylpropionic acid; 3-phenyl-L-alanine; beta-Phenyl-L-alanine; F; Fenilalanina; L-Phenylalanine; Phe; Phenylalanine; Phenylalaninum; β-phenyl-L-alanine

> <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%; 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

> <SALTS>
Phenylalanine hydrochloride; Phenylalanine sodium

$$$$