53477713
  -OEChem-05302104312D

 49 48  0     1  0  0  0  0  0999 V2000
    7.7331    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1972    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 48  1  0  0  0  0
  8 27  1  0  0  0  0
  8 49  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 15 11  1  6  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 12 37  1  0  0  0  0
 18 13  1  1  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 24  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[(1R)-1-[[(2-amino-2-carboxy-ethyl)disulfanyl]methyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(2R)-3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[[(2<I>R</I>)-3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(2R)-3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[[(2R)-3-[(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)disulfanyl]-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(1R)-1-[[(2-amino-2-carboxy-ethyl)disulfanyl]methyl]-2-(carboxymethylamino)-2-keto-ethyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7?,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BNRXZEPOHPEEAS-PPSBICQBSA-N

> <PUBCHEM_XLOGP3_AA>
-7.7

> <PUBCHEM_EXACT_MASS>
426.08790602

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22N4O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)N[C@@H](CSSCC(C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
273

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.08790602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  11  6
18  13  5
24  14  3

$$$$
