Mrv1909 11231916312D          

 27 26  0  0  0  0            999 V2000
    2.1434   -1.7053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    1.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    1.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 14 11  1  6  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 19 13  1  1  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03003

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1

> <INCHI_KEY>
QGWRMTHFAZVWAM-WDSKDSINSA-N

> <FORMULA>
C10H17N3O9S

> <MOLECULAR_WEIGHT>
355.322

> <EXACT_MASS>
355.068549847

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.34093075968034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-4.96439343100664

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4445582310416707

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1569749645405618

> <JCHEM_PKA_STRONGEST_BASIC>
9.310274309370476

> <JCHEM_POLAR_SURFACE_AREA>
213.19

> <JCHEM_REFRACTIVITY>
71.3263

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e+00 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>
DB03003

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathione sulfonic acid

$$$$