124886
  -OEChem-05302104202D

 37 36  0     1  0  0  0  0  0999 V2000
    7.7331   -1.3450    0.0000 S   0  0  0  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
    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
   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
    7.7331    0.6550    0.0000 N   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
   10.3312    0.1550    0.0000 N   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
    6.0010    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  1  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  1  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
    8.5991   -0.8450    0.0000 C   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
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    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
    6.3996    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.1300    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
    4.8059    0.9650    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
    8.8112   -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
    3.7320    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
   10.3312   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.1300    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
    2.0000    0.3450    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
  1 16  1  0  0  0  0
  1 35  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 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  2  0  0  0  0
 13  8  1  6  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
 14  9  1  1  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAgQIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-mercapto-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)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/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)/t5-,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWSXRVCMGQZWBV-WDSKDSINSA-N

> <PUBCHEM_XLOGP3_AA>
-4.5

> <PUBCHEM_EXACT_MASS>
307.08380644

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
307.33

> <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)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.08380644

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  8  6
14  9  5

$$$$
