3722386
  -OEChem-04252409422D

 34 35  0     1  0  0  0  0  0999 V2000
    5.7100   -3.3720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    3.3720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.6984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -0.0061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977   -4.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -4.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    4.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -1.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100   -1.8332    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9009   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -1.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345   -2.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909   -3.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164   -1.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -1.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290   -3.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -2.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -1.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    4.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    4.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    3.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    1.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786    2.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  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 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3722386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABwAAAAAAAAAAAAAAAAASIAAAAAAAAAAAAAAAAAAAAAHAQQAAAADCjFQASAAALAAAqEAiBCAHBAAABAABkACIAIAAAAAAAgAQAEAAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,1-dioxo-3-thiolanyl)carbamodithioic acid (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl <I>N</I>-(1,1-dioxothiolan-3-yl)carbamodithioate

> <PUBCHEM_IUPAC_NAME>
(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1,1-bis(oxidanylidene)-2,5-dihydrothiophen-3-yl]methyl N-[1,1-bis(oxidanylidene)thiolan-3-yl]carbamodithioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,1-diketothiolan-3-yl)carbamodithioic acid (1,1-diketo-2,5-dihydrothiophen-3-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO4S4/c12-18(13)3-1-8(6-18)5-17-10(16)11-9-2-4-19(14,15)7-9/h1,9H,2-7H2,(H,11,16)

> <PUBCHEM_IUPAC_INCHIKEY>
MMNRDPFBRPWSHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
340.98839265

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO4S4

> <PUBCHEM_MOLECULAR_WEIGHT>
341.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CS(=O)(=O)CC1NC(=S)SCC2=CCS(=O)(=O)C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CS(=O)(=O)CC1NC(=S)SCC2=CCS(=O)(=O)C2

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.98839265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  9  3

$$$$