87174349
  -OEChem-06282409282D

 23 23  0     0  0  0  0  0  0999 V2000
    6.8671   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87174349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABgAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgQACAAACADl0ga8iZIIFgCoADBnTACG0CAxAiAI2Dg4ZJgYIOLAkZGEIAhggADMyAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-pyridyldisulfanyl)ethyl hydrogen carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid 2-(2-pyridinyldisulfanyl)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(pyridin-2-yldisulfanyl)ethyl hydrogen carbonate

> <PUBCHEM_IUPAC_NAME>
2-(pyridin-2-yldisulfanyl)ethyl hydrogen carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(pyridin-2-yldisulfanyl)ethyl hydrogen carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid 2-(2-pyridyldisulfanyl)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NO3S2/c10-8(11)12-5-6-13-14-7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
FWDXLZJTNWZKHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
231.00238550

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)SSCCOC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)SSCCOC(=O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.00238550

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  12  8
12  13  8
6  13  8
6  9  8
9  10  8

$$$$
