Mrv1652304202019312D          

 40 39  0  0  0  0            999 V2000
   31.2667   -9.8280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667  -10.6530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.4102  -16.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9798   -8.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5536   -8.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9798  -12.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812  -16.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943   -9.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8392   -9.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943  -11.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8377  -13.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957   -7.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523   -9.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523  -13.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667   -8.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667  -12.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1233  -11.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4102   -8.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4088   -7.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4102  -14.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957  -14.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4088   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523  -11.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812   -9.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523  -11.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1233   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812  -14.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1247   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4088  -12.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8377   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812  -13.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957  -15.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8392   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943  -11.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8377  -12.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667  -13.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523   -8.5905    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 34  1  0  0  0  0
  4 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 34  2  0  0  0  0
  8 33  2  0  0  0  0
  9 35  2  0  0  0  0
 10 36  2  0  0  0  0
 11 38  2  0  0  0  0
 12 37  2  0  0  0  0
 13 40  2  0  0  0  0
 14 39  2  0  0  0  0
 15 23  1  0  0  0  0
 15 40  1  0  0  0  0
 16 24  1  0  0  0  0
 16 39  1  0  0  0  0
 17 30  1  0  0  0  0
 17 38  1  0  0  0  0
 18 29  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 21 34  1  0  0  0  0
 22 27  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 40  1  0  0  0  0
 32 39  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001629

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(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)

> <INCHI_KEY>
YPZRWBKMTBYPTK-UHFFFAOYSA-N

> <FORMULA>
C20H32N6O12S2

> <MOLECULAR_WEIGHT>
612.631

> <EXACT_MASS>
612.151961898

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.43401956406052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-{[2-(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>
317.63999999999993

> <JCHEM_REFRACTIVITY>
136.65439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxiglutatione

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21221

> <GENERIC_NAME>
Glutathione disulfide

$$$$