333293
  -OEChem-05302104222D

 40 39  0     1  0  0  0  0  0999 V2000
    7.7331   -0.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
333293

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQAAAACAUAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-amino-3-[[2-amino-3-(carboxymethylamino)-3-oxo-propyl]disulfanyl]propanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-amino-3-[[2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-oxopropyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-amino-3-[[2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[2-amino-3-[[2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-azanyl-3-[[2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]disulfanyl]propanoyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-amino-3-[[2-amino-3-(carboxymethylamino)-3-keto-propyl]disulfanyl]propanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
KDJVKDYFFTWHBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-7.6

> <PUBCHEM_EXACT_MASS>
354.06677665

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N4O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
235

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.06677665

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  10  3
13  9  3

$$$$
