Mrv1909 02072023322D          

 21 20  0  0  0  0            999 V2000
   -4.2942    0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.4038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.8266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5785    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    0.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.8307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    1.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  5 15  2  0  0  0  0
  7  8  1  0  0  0  0
  6 16  1  1  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 11 20  1  6  0  0  0
  2  3  1  0  0  0  0
 12 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04701

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

> <INCHI_KEY>
QTQDDTSVRVWHMO-BQBZGAKWSA-N

> <FORMULA>
C11H19N3O6S

> <MOLECULAR_WEIGHT>
321.35

> <EXACT_MASS>
321.099456045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.004223960112616

> <JCHEM_AVERAGE_POLARIZABILITY>
31.246856718688115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-4.482684919353734

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8052546574364174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8149703286110692

> <JCHEM_PKA_STRONGEST_BASIC>
9.3114248383471

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
73.7659

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Methyl glutathione

> <SYNONYMS>
Glutathione ester; Glutathione S-methyl ester; L-gamma-Glutamyl-S-methyl-L-cysteinylglycine

$$$$