115260
  -OEChem-05302104202D

 40 39  0     1  0  0  0  0  0999 V2000
    7.7331   -1.1550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  2  0  0  0  0
 11  8  1  6  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 14 10  1  1  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAAGQGAAAAAAAABAAAIGIAAACQBIggCAUQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTQDDTSVRVWHMO-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3_AA>
-4.1

> <PUBCHEM_EXACT_MASS>
321.09945651

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
321.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
184

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.09945651

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  5
11  8  6

$$$$
