 
  Mrv0541 07251213592D          
 
 41 40  0  0  1  0            999 V2000
   12.9252   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -8.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1003   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8114   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9865   -8.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7395   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4506   -8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1617   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6257   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -7.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9865   -9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7395   -7.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754   -9.8299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6937  -10.5409    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   17.2754  -11.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0284  -11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0284  -12.5487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7395  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754  -12.9670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4506  -12.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1617  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8728  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7395  -13.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5838  -12.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8728  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8533  -12.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1422  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -12.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7200  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -13.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -12.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7200  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  2 14  2  0  0  0  0
  6 15  2  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  6  0  0  0
  9 18  2  0  0  0  0
 12 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  2  0  0  0  0
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 29 32  2  0  0  0  0
 26 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001689

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[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/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(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>
GJEZZQVPWMCGSB-BJDJZHNGSA-N

> <FORMULA>
C20H32N6O12S2Se

> <MOLECULAR_WEIGHT>
691.59

> <EXACT_MASS>
692.068483726

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.37507414290559

> <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]sulfanyl}selanyl)sulfanyl]-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-10.929951401130888

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5314635460915405

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9446722200258204

> <JCHEM_PKA_STRONGEST_BASIC>
9.613010299146696

> <JCHEM_POLAR_SURFACE_AREA>
317.64

> <JCHEM_REFRACTIVITY>
149.76930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
