745
  -OEChem-02210611172D

 37 36  0     1  0  0  0  0  0999 V2000
   11.1972    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
745

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4c+AAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEATFKAgACIAEwAQCwAKQAQAIAAAAGAAAAACIgQAAQAIAACCAABIEAEAUAJAAFgIXnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-[[[1-[(carboxymethylamino)-oxo-methyl]-2-mercapto-ethyl]amino]-oxo-methyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-amino-4-[[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]carbamoyl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-[[1-(carboxymethylcarbamoyl)-2-mercapto-ethyl]carbamoyl]butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/f/h12-13,15,18H

> <PUBCHEM_CACTVS_XLOGP>
-4.635

> <PUBCHEM_OPENEYE_MF>
C10H17N3O6S

> <PUBCHEM_OPENEYE_MW>
307.325

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
158.82

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_SUBSTANCE_ID>
149185

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000070188

> <PUBCHEM_SUBSTANCE_SYNONYM>
70-18-8
CCRIS 2094
Copren
Deltathione
EINECS 200-725-4
GLUTATHIONE
GSH
Glutathion
Glutathione (reduced)
Glutathione SH
Glutathione [JAN]
Glutathione-SH
Glutatiol
Glutatione
Glutide
Glutinal
Glycine, L-gamma-glutamyl-L-cysteinyl-
Glycine, N-(N-L-gamma-glutamyl-L-cysteinyl)-
Isethion
L-Glutathione
L-Glutatione
Ledac
N-(N-L-gamma-Glutamyl-L-cysteinyl)glycine
NSC 400639
Neuthion
Panaron
Reduced glutathione
Tathion
Tathione
Triptide
gamma-L-Glutamyl-L-cysteinylglycine
gamma-L-Glutamylcysteinylglycine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
70-18-8

> <PUBCHEM_XREF_EXT_ID>
000070188

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000070188

> <PUBCHEM_CID_ASSOCIATIONS>
745  1

> <PUBCHEM_BONDANNOTATIONS>
14  16  3
10  8  3

$$$$