Mrv0541 02231216512D          

 40 39  0  0  1  0            999 V2000
   20.6171    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    7.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    9.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    2.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 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  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03310

> <DATABASE_NAME>
drugbank

> <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-/m1/s1

> <INCHI_KEY>
InChIKey=YPZRWBKMTBYPTK-DDHJBXDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.53718829748152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
612.151961898

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32N6O12S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-{[(1S)-2-{[(2S)-2-[(4R)-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_MASS>
612.631

> <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>
317.64

> <JCHEM_REFRACTIVITY>
136.65439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxidized Glutathione Disulfide

$$$$