Mrv0541 04251300582D          

 13 14  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3789

> <DATABASE_NAME>
t3db

> <SMILES>
CSC(=O)C1=CC=CC2=C1SN=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

> <INCHI_KEY>
UELITFHSCLAHKR-UHFFFAOYSA-N

> <FORMULA>
C8H6N2OS2

> <MOLECULAR_WEIGHT>
210.276

> <EXACT_MASS>
209.992154204

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.94905754515259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-benzothiadiazol-7-yl(methylsulfanyl)methanone

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.8015230766666663

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3245174039110825

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
54.5393

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acibenzolar-S-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3789

> <NAME>
Acibenzolar-S-Methyl

> <CAS>
135158-54-2

> <SYNONYMS>
1,2,3-Benzothiadiazole-7-carboxlic acid thiomethyl ester; 7-(Methylthiocarbonyl)-benzo-1,2,3-thiadiazole; Acibenzolar-S-methyl; Actigard; Benzo-(1,2,3)-thiadiazole-7-carbothioic acid S-methyl ester; BTH; S-Methyl benzo[1,2,3]thiadiazole-7-carbothioate

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Synthetic Compound; Fungicide

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