87289205
  -OEChem-06252205482D

 37 36  0     1  0  0  0  0  0999 V2000
    3.4030   -0.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  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 26  1  0  0  0  0
 11  8  1  6  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87289205

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAgiIACHSGAAAAAAAABAIAIGIAAACABIggSAEQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(1R)-1-carboxy-2-[[(E)-prop-1-enyl]thio]ethyl]amino]-5-oxopentanoic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(1R)-1-carboxy-2-[[(E)-prop-1-enyl]thio]ethyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MUFSTXJBHAEIBT-ZASJQLQOSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
290.09364285

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.34

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

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

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.09364285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$
