Mrv1909 12241914162D          

 30 30  0  0  0  0            999 V2000
    3.2151   -2.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3573   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    2.0626    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9294    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.6501    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 18  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  6  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 22  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  2  28   1  30  -1
M  END
> <DATABASE_ID>
DB03686

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

> <INCHI_KEY>
OAWORKDPTSAMBZ-STQMWFEESA-N

> <FORMULA>
C17H22N4O8S

> <MOLECULAR_WEIGHT>
442.444

> <EXACT_MASS>
442.11583439

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0045240850439374

> <JCHEM_AVERAGE_POLARIZABILITY>
42.99734974855251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.9642559134263102

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.548868486010765

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8053105028443879

> <JCHEM_PKA_STRONGEST_BASIC>
9.310634178700507

> <JCHEM_POLAR_SURFACE_AREA>
201.95999999999998

> <JCHEM_REFRACTIVITY>
104.7482

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03686

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(4-nitrobenzyl)glutathione

> <SYNONYMS>
S-(p-nitrobenzyl)glutathione

$$$$