Mrv0541 09271209342D          
 
 22 22  0  0  0  0            999 V2000
   19.1812  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -11.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787  -11.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -9.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237   -9.8175    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -8.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812   -8.5800    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7787   -8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0362   -9.8175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -11.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6337  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912  -11.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6337   -9.8175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -9.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4887  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6337  -12.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912  -12.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -8.3325    0.0000 Na  0  3  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   9  -1  22   1
M  END
> <DATABASE_ID>
T3D3917

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].COC1=CC(OC)=NC(SC2=C(C([O-])=O)C(Cl)=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1

> <INCHI_KEY>
CNILNQMBAHKMFS-UHFFFAOYSA-M

> <FORMULA>
C13H10ClN2NaO4S

> <MOLECULAR_WEIGHT>
348.737

> <EXACT_MASS>
347.99474989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.86274291675861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.894827202089876

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2055474599815024

> <JCHEM_PKA_STRONGEST_BASIC>
0.5333913225692003

> <JCHEM_POLAR_SURFACE_AREA>
84.37

> <JCHEM_REFRACTIVITY>
91.8039

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3917

> <NAME>
Pyrithiobac-sodium

> <CAS>
123343-16-8

> <SYNONYMS>
Pyrithiobac sodium

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Herbicide; Synthetic Compound

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