71344049
  -OEChem-06282409282D

 31 31  0     1  0  0  0  0  0999 V2000
    2.6723    3.7957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -4.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -2.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.9867    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6261   -1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.5305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -1.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    3.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    3.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -0.9695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -2.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -3.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    4.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -4.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71344049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQACAAACADFwASACAMAAgQIAAGQGAAAAAAAAAAAAAEIAAAAABIAgAAEQAAEBiCAAAGdSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,5-dioxo-3-sulfanyl-pyrrolidin-1-yl)hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(3-mercapto-2,5-dioxo-1-pyrrolidinyl)hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,5-bis(oxidanylidene)-3-sulfanyl-pyrrolidin-1-yl]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2,5-diketo-3-mercapto-pyrrolidino)hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO4S/c12-8-6-7(16)10(15)11(8)5-3-1-2-4-9(13)14/h7,16H,1-6H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WCUXBNLBBGRJCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
245.07217913

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
245.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(=O)N(C1=O)CCCCCC(=O)O)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(=O)N(C1=O)CCCCCC(=O)O)S

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.07217913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  1  3

$$$$
