8447
 OpenBabel05082101102D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.3455    0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0238    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0238   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5607    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5607   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8447

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
311

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABwAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHAQAAAAACAiBVgAwwbIIEAikASRiRACD8aBhCjhImDwwZJgIIKLgkZGEIAhggABIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

>  <PUBCHEM_IUPAC_NAME>
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H

>  <PUBCHEM_IUPAC_INCHIKEY>
AFZSMODLJJCVPP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.6

>  <PUBCHEM_EXACT_MASS>
331.957033

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H8N2S4

>  <PUBCHEM_MOLECULAR_WEIGHT>
332.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3

>  <PUBCHEM_CACTVS_TPSA>
133

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.957033

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
1  15  8
1  7  8
10  14  8
11  17  8
12  18  8
13  19  8
14  20  8
17  19  8
18  20  8
2  16  8
2  8  8
5  15  8
5  9  8
6  10  8
6  16  8
7  11  8
7  9  8
8  10  8
8  12  8
9  13  8

$$$$
