Mrv0541 04251301022D          

 25 27  0  0  0  0            999 V2000
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    2.1487   -5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -5.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -6.6501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -6.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -6.6501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -5.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388   -6.2331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -6.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -7.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -5.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -5.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -4.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -4.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -5.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -5.0001    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
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  5 23  1  0  0  0  0
  2 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3851

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)CSC1=C(Cl)C=C(F)C(=C1)\N=C1/SC(=O)N2CCCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-

> <INCHI_KEY>
ZCNQYNHDVRPZIH-JXAWBTAJSA-N

> <FORMULA>
C15H15ClFN3O3S2

> <MOLECULAR_WEIGHT>
403.879

> <EXACT_MASS>
403.022738653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.534688644040955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(2-chloro-4-fluoro-5-{[(1Z)-3-oxo-hexahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)sulfanyl]acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.5069394760000003

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.711175268686196

> <JCHEM_POLAR_SURFACE_AREA>
62.21000000000001

> <JCHEM_REFRACTIVITY>
99.14009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluthiacet-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3851

> <NAME>
Fluthiacet-methyl

> <CAS>
117337-19-6

> <SYNONYMS>
Methyl ((2-chloro-4-fluoro-5-((tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino)phenyl)thio)acetate; Methyl ({2-chloro-4-fluoro-5-[(Z)-(3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl}sulfanyl)acetate; Methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate; Methyl [(2-chloro-4-fluoro-5-{[(1Z)-3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)sulfanyl]acetate; Methyl [(2-chloro-4-fluoro-5-{[(1Z)-3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)thio]acetate

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

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