Mrv1652306031607092D          

 27 30  0  0  0  0            999 V2000
   -2.1679   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -0.6597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043676

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)N(SC1=NC2=CC=CC=C2S1)SC1=NC2=C(S1)C(O)=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O2S4/c1-18(2,3)21(26-16-19-10-6-4-5-7-13(10)24-16)27-17-20-11-8-9-12(22)14(23)15(11)25-17/h4-9,22-23H,1-3H3

> <INCHI_KEY>
MXSXORMVOPGRGM-UHFFFAOYSA-N

> <FORMULA>
C18H17N3O2S4

> <MOLECULAR_WEIGHT>
435.59

> <EXACT_MASS>
435.020361495

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
43.13565482659841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amino]sulfanyl}-1,3-benzothiazole-6,7-diol

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.8707561723333335

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.941015993985697

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.525014670949115

> <JCHEM_PKA_STRONGEST_BASIC>
1.6011496851168308

> <JCHEM_POLAR_SURFACE_AREA>
69.48

> <JCHEM_REFRACTIVITY>
110.01319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amino]sulfanyl}-1,3-benzothiazole-6,7-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
rubber vulcanizing agent

$$$$