71571538
  -OEChem-04162409212D

 39 41  0     1  0  0  0  0  0999 V2000
   12.8196   -1.2990    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.5664    2.3868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6930    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6930   -3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531   -0.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9531   -1.7990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0020   -0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0020   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4143   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9143   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2987   -0.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2987   -2.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4396   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8316   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4969   -0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 39  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  6  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
71571538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAEgAAAWIAAAAsAAAAAAAAAAAAAAAAHgQAAAAACADFwASAAAMAAAyIACFSEACAAAAAABAACAEIAEAAABIAgAAEAAAABiCgAYEVAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,5S)-3-[6-(2,5-dioxo-3-sulfanyl-pyrrol-1-yl)hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,5S)-3-[6-(3-mercapto-2,5-dioxo-1-pyrrolyl)hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,5<I>S</I>)-3-[6-(2,5-dioxo-3-sulfanylpyrrol-1-yl)hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_NAME>
(1R,5S)-3-[6-(2,5-dioxo-3-sulfanylpyrrol-1-yl)hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,5S)-3-[6-[2,5-bis(oxidanylidene)-3-sulfanyl-pyrrol-1-yl]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,5S)-3-[6-(2,5-diketo-3-mercapto-3-pyrrolin-1-yl)hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O4S2/c17-9-7-8(21)12(18)15(9)5-3-1-2-4-6-16-13(19)10-11(22-10)14(16)20/h7,10-11,21H,1-6H2/p+1/t10-,11+

> <PUBCHEM_IUPAC_INCHIKEY>
QDYYGTYFXYQFMT-PHIMTYICSA-O

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
341.06297437

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N2O4S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=O)N(C1=O)CCCCCCN2C(=O)C3C(C2=O)[SH+]3)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=O)N(C1=O)CCCCCCN2C(=O)[C@H]3[C@@H](C2=O)[SH+]3)S

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.06297437

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  24  6
9  23  6

$$$$