Mrv1652304292016582D          

 40 39  0  0  1  0            999 V2000
    6.9943   -5.1415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -4.3081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -7.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -3.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798   -5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917   -6.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233   -3.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3352   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -6.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -6.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -2.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -6.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -3.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -7.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7495   -6.4351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7062   -3.0492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4528   -6.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7495   -5.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062   -3.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -6.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5791   -6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8766   -6.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8766   -2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -6.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -2.6325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1553   -6.8517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5798   -6.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -6.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 37  2  0  0  0  0
  8 37  1  0  0  0  0
  9 38  2  0  0  0  0
 10 38  1  0  0  0  0
 11 39  2  0  0  0  0
 12 39  1  0  0  0  0
 13 40  2  0  0  0  0
 14 40  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 24  1  0  0  0  0
 18 32  1  0  0  0  0
 35 19  1  1  0  0  0
 36 20  1  6  0  0  0
 21 23  1  0  0  0  0
 21 25  1  1  0  0  0
 22 24  1  0  0  0  0
 22 26  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023147

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

> <INCHI_KEY>
YPZRWBKMTBYPTK-BJDJZHNGSA-N

> <FORMULA>
C20H32N6O12S2

> <MOLECULAR_WEIGHT>
612.631

> <EXACT_MASS>
612.151961898

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.46704569941549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.60

> <JCHEM_LOGP>
-10.109054127323455

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.0279192452272095

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4383679148014101

> <JCHEM_PKA_STRONGEST_BASIC>
9.613061090727257

> <JCHEM_POLAR_SURFACE_AREA>
317.64000000000004

> <JCHEM_REFRACTIVITY>
136.65439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutathione disulfide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023147

> <GENERIC_NAME>
Glutathione disulfide

$$$$