7009567
  -OEChem-05302104282D

 36 35  0     1  0  0  0  0  0999 V2000
    3.4030   -1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  2  0  0  0  0
  9  7  1  1  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
 13  8  1  6  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7009567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAAGQGAAAAAAAABAAAIGIAAACABIggCAEQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-3-(methylthio)propyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[[(1<I>S</I>)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-3-(methylthio)propyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RQNSKRXMANOPQY-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
278.09364285

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)O)NC(=O)CCC(C(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.09364285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9  7  5
13  8  6

$$$$
