Mrv1909 11291916532D          

 15 16  0  0  0  0            999 V2000
   -0.2451   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -1.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -0.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1837   -0.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00150

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
QIVBCDIJIAJPQS-VIFPVBQESA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.047414013171778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.0854569138833579

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1565885064574

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5439286383469866

> <JCHEM_PKA_STRONGEST_BASIC>
9.396082567807317

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
56.20280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+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>
DB00150

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00058; EXPT02064

> <DRUG_GROUPS>
approved; nutraceutical; withdrawn

> <GENERIC_NAME>
Tryptophan

> <SYNONYMS>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-Tryptophan; (S)-α-amino-1H-indole-3-propanoic acid; L-(-)-Tryptophan; L-(−)-tryptophan; L-Tryptophan; L-β-3-indolylalanine; Triptofano; Trp; Tryptophan; Tryptophane; Tryptophanum; W

> <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%; Apo-tryptophan; Clinimix; Clinimix 2.5% Travasol Aa Without Electrolytes In 10% Dextrose Injec; Clinimix E; Clinisol; Dom-tryptophan; 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; PHL-tryptophan; PMS-tryptophan; 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; Teva-tryptophan; 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; Tryptan; Vamin 18 Electrolyte-free; Vamin N

> <INTERNATIONAL_BRANDS>
Alti-Tryptophan

$$$$