Mrv0541 02231216132D          

 32 32  0  0  1  0            999 V2000
   -0.2362   -0.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5864   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    1.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    1.1564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0168    1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    3.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    4.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    3.3391    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.5596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2066    3.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    5.2101    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3670    5.8337    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.7172    5.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    0.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -2.2736    0.0000 O   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
  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 27 29  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  CHG  4  17   1  18  -1  20   1  21  -1
M  END
> <DATABASE_ID>
DB02458

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CSC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10+/m0/s1

> <INCHI_KEY>
InChIKey=FXEUKVKGTKDDIQ-VHSXEESVSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.27555807498894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
473.085262543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N5O10S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-3.298061128089068

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MASS>
473.415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8812248385509385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5951588582751244

> <JCHEM_PKA_STRONGEST_BASIC>
9.30631875604612

> <JCHEM_POLAR_SURFACE_AREA>
250.45999999999995

> <JCHEM_REFRACTIVITY>
108.34049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02458

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathione S-(2,4 Dinitrobenzene)

$$$$