Mrv1909 01132014112D          

 26 25  0  0  0  0            999 V2000
   -3.2151   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.8563    0.0000 C   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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04132

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1

> <INCHI_KEY>
HXJDWCWJDCOHDG-RYUDHWBXSA-N

> <FORMULA>
C16H29N3O6S

> <MOLECULAR_WEIGHT>
391.483

> <EXACT_MASS>
391.177706365

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0042785472234708

> <JCHEM_AVERAGE_POLARIZABILITY>
42.026562762762474

> <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-(hexylsulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.379025823812187

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7624686066258306

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8119801527421386

> <JCHEM_PKA_STRONGEST_BASIC>
9.311742587768375

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
96.8907

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04132

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Hexylglutathione

> <SYNONYMS>
Hexylglutathione; S-Hexyl-glutathione; S-Hexyl-L-glutathione

$$$$