Mrv1652305271900072D          

 27 26  0  0  1  0            999 V2000
    9.1790   -3.4882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8937   -3.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8937   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231   -2.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -1.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -6.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -5.9619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6163   -5.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -5.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -5.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -5.9566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -5.5443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1790   -5.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8937   -5.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085   -5.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231   -5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -5.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -4.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -4.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -4.3072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -6.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -7.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134   -7.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0375   -5.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3232   -4.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  2  0  0  0  0
 21 14  1  0  0  0  0
 22 21  1  0  0  0  0
 15 23  2  0  0  0  0
  1 22  1  0  0  0  0
 24  8  2  0  0  0  0
 25  8  1  0  0  0  0
 26 18  2  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022166

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSSCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7?,8-/m0/s1

> <INCHI_KEY>
BNRXZEPOHPEEAS-PPSBICQBSA-N

> <FORMULA>
C13H22N4O8S2

> <MOLECULAR_WEIGHT>
426.466

> <EXACT_MASS>
426.08790508

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.45059894529982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.86

> <JCHEM_LOGP>
-8.019904673393484

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.989847053227642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3866428730225406

> <JCHEM_PKA_STRONGEST_BASIC>
9.497470079704817

> <JCHEM_POLAR_SURFACE_AREA>
222.13999999999996

> <JCHEM_REFRACTIVITY>
95.76309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022166

> <GENERIC_NAME>
Cysteine glutathione disulfide

$$$$