
  Mrv0541 02241222322D          

 40 39  0  0  1  0            999 V2000
   -2.8579   -1.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    3.7538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0012    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1433    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    3.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2788    0.0000 S   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
  2 17  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
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 29  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001629

> <DATABASE_NAME>
M2MDB

> <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_AVERAGE_POLARIZABILITY>
58.467045699463156

> <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

$$$$
