Mrv1718003261816392D          

 37 37  0  0  0  0            999 V2000
    1.7861   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5006    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    4.5375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -2.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -0.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  8 30  1  0  0  0  0
  9 30  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 35  1  0  0  0  0
 20 14  1  1  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  2  10  -1  15   1
M  END
> <DATABASE_ID>
DB03130

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSC(O)OCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)N([H])CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,18?/m0/s1

> <INCHI_KEY>
QYFGPQQSJQOGEO-TVJRNMROSA-N

> <FORMULA>
C18H24N4O10S

> <MOLECULAR_WEIGHT>
488.469

> <EXACT_MASS>
488.121313698

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.27536936552251

> <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-({hydroxy[(4-nitrophenyl)methoxy]methyl}sulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.698014192297687

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.457106989633484

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7631763709486088

> <JCHEM_PKA_STRONGEST_BASIC>
9.305131147571458

> <JCHEM_POLAR_SURFACE_AREA>
231.42000000000002

> <JCHEM_REFRACTIVITY>
112.3898

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-({hydroxy[(4-nitrophenyl)methoxy]methyl}sulfanyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03130

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01625

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-P-Nitrobenzyloxycarbonylglutathione

$$$$