Mrv1909 02112116342D          

 20 19  0  0  0  0            999 V2000
    0.3571   -1.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.4440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    1.4439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0715    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00143

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <INCHI_KEY>
RWSXRVCMGQZWBV-WDSKDSINSA-N

> <FORMULA>
C10H17N3O6S

> <MOLECULAR_WEIGHT>
307.323

> <EXACT_MASS>
307.083805981

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0064888303764365

> <JCHEM_AVERAGE_POLARIZABILITY>
29.30377029981135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-4.88467621618675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.737311352465548

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9364037247697887

> <JCHEM_PKA_STRONGEST_BASIC>
9.223740958320658

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
69.1149

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00143

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00029; EXPT01650

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Glutathione

> <SYNONYMS>
5-L-Glutamyl-L-cysteinylglycine; AEC GLUTATHIONE; gamma-L-Glutamyl-L-cysteinyl-glycine; Glutathion; Glutathione; Glutathione-SH; GLYCINE, L-.GAMMA.-GLUTAMYL-L-CYSTEINYL-; GSH; L-GLUTATHIONE REDUCED; Liposomal glutathione; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine; Reduced glutathione; REDUCED L-GLUTATHIONE

> <PRODUCTS>
Deyanling(Cranberry Flavored Collagen Peptide); Gluta Whitening Lazy Cream; Haruto Hangover Defencepatch; Tobakient; Vista Advanced AREDS2 Formula

> <INTERNATIONAL_BRANDS>
Isethion

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