123938
  -OEChem-05302104202D

 30 29  0     1  0  0  0  0  0999 V2000
    3.4030   -1.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
 12  7  1  1  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
 11  8  1  6  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAgQIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(1R)-1-carboxy-2-mercaptoethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[[(1<I>R</I>)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RITKHVBHSGLULN-WHFBIAKZSA-N

> <PUBCHEM_XLOGP3_AA>
-3.8

> <PUBCHEM_EXACT_MASS>
250.06234272

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
250.27

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

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

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.06234272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12  7  5
11  8  6

$$$$
