72201043
  -OEChem-05042412142D

 16 17  0     0  0  0  0  0  0999 V2000
    5.3122   -0.3346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.3346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -0.6133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.9255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813   -0.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079    1.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367    1.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.2171    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  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72201043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAABwAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAB4AAAHAQAQAAACADBUgQ8gZAAAACkADBnQACFABAAAgBIEDgwZBAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(isothiazol-5-yldisulfanyl)isothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(5-isothiazolyldisulfanyl)isothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(1,2-thiazol-5-yldisulfanyl)-1,2-thiazole

> <PUBCHEM_IUPAC_NAME>
5-(1,2-thiazol-5-yldisulfanyl)-1,2-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,2-thiazol-5-yldisulfanyl)-1,2-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(isothiazol-5-yldisulfanyl)isothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H4N2S4/c1-3-7-9-5(1)11-12-6-2-4-8-10-6/h1-4H

> <PUBCHEM_IUPAC_INCHIKEY>
MLRAMCAHIWHWRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
231.92573283

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4N2S4

> <PUBCHEM_MOLECULAR_WEIGHT>
232.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(SN=C1)SSC2=CC=NS2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(SN=C1)SSC2=CC=NS2

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.92573283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  12  8
3  5  8
3  7  8
4  6  8
4  8  8
5  11  8
6  12  8
7  9  8
8  10  8
9  11  8

$$$$