16682
  -OEChem-05142401082D

 14 14  0     0  0  0  0  0  0999 V2000
    2.3660   -1.8294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -0.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -1.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414   -1.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQACAAADQCEwACACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dithiolane-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-dithiolanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
dithiolane-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
dithiolane-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dithiolane-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dithiolane-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
AYGMEFRECNWRJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
149.98092178

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
150.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CSS1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CSS1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.98092178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$