Mrv0541 05061304462D          

 42 41  0  0  0  0            999 V2000
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    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5230    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
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 42 41  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023135

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CC\C(O)=N\C(CSSCC(\N=C(/O)CCC(N)C(O)=O)C(\O)=N\CCC(O)=O)C(\O)=N\CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N6O12S2/c23-11(21(37)38)1-3-15(29)27-13(19(35)25-7-5-17(31)32)9-41-42-10-14(20(36)26-8-6-18(33)34)28-16(30)4-2-12(24)22(39)40/h11-14H,1-10,23-24H2,(H,25,35)(H,26,36)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,37,38)(H,39,40)

> <INCHI_KEY>
NHIHYSIMMYLVDO-UHFFFAOYSA-N

> <FORMULA>
C22H36N6O12S2

> <MOLECULAR_WEIGHT>
640.684

> <EXACT_MASS>
640.183262026

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
64.07459571127285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(Z)-[2-({2-[(Z)-(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(Z)-(2-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl}disulfanyl)-1-[(Z)-(2-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl]butanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-1.6103480640000003

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.548415744949148

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.123278754770068

> <JCHEM_POLAR_SURFACE_AREA>
331.59999999999997

> <JCHEM_REFRACTIVITY>
148.14

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(Z)-[2-({2-[(Z)-(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(Z)-(2-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl}disulfanyl)-1-[(Z)-(2-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bis-gamma-glutamylcysteinylbis-beta-alanine

$$$$