Mrv1718007031819102D          

 20 23  0  0  0  0            999 V2000
   -2.3007    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.0246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161    1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.3102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  1 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14201

> <DATABASE_NAME>
drugbank

> <SMILES>
S(SC1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
AFZSMODLJJCVPP-UHFFFAOYSA-N

> <FORMULA>
C14H8N2S4

> <MOLECULAR_WEIGHT>
332.47

> <EXACT_MASS>
331.957032962

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93695291605077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
6.2226968593333325

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7715640773426803

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
83.54820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
altax

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14201

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
2,2'-Dibenzothiazyl disulfide

> <SYNONYMS>
2-Benzothiazolyl disulfide; 2-Mercaptobenzothiazole disulfide; 2,2'-Benzothiazyl disulfide; 2,2'-Bis(benzothiazolyl) disulfide; 2,2'-Dithiobisbenzothiazole; Benzothiazole disulfide; Benzothiazolyl disulfide; Bis(2-benzothiazolyl) disulfide; Bis(2-benzothiazyl) disulfide; Bis(benzothiazolyl) disulfide; BTS-SBT; DBTD; di(1,3-benzothiazol-2-yl) disulfide; dibenzothiazol-2-yl disulfide; Dibenzothiazolyl disulfide; Dibenzothiazolyl disulphide; Dibenzothiazyl disulfide; Dibenzoylthiazyl disulfide; Dwusiarczek dwubenzotiazylu; Thiofide

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

> <INTERNATIONAL_BRANDS>
Accel TM; Altax; Ekagom GS

$$$$