Mrv1909 11231916222D          

 28 27  0  0  0  0            999 V2000
    0.3194   -0.7186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    1.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -0.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    1.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    1.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    0.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800    1.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.7186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8224    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800    1.1319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7661    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970   -1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03032

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1

> <INCHI_KEY>
MJWCZWAVSJZQNL-KBPBESRZSA-N

> <FORMULA>
C18H33N3O6S

> <MOLECULAR_WEIGHT>
419.536

> <EXACT_MASS>
419.209006493

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.90629355212105

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.489888493781951

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.762468606416351

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8119801527363029

> <JCHEM_PKA_STRONGEST_BASIC>
9.311676151685791

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
106.0927

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03032

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-octylglutathione

> <SYNONYMS>
L-γ-Glutamyl-S-octyl-D-cysteinylglycine

$$$$