Mrv0541 09271209362D          
 
 22 22  0  0  0  0            999 V2000
   16.0087  -10.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0087  -11.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7231  -12.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4376  -11.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4376  -10.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7231  -10.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7231   -9.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1669  -10.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8814  -10.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5958  -10.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103  -10.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1705   -9.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8681   -9.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5826   -9.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2971   -9.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2942  -12.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797  -11.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8652  -12.0456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1508  -11.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4363  -12.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797  -10.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1631  -12.0521    0.0000 O   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3921

> <DATABASE_NAME>
t3db

> <SMILES>
CCC\C(=N/OCC)C1=C(O)CC(CC(C)SCC)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+

> <INCHI_KEY>
CSPPKDPQLUUTND-NBVRZTHBSA-N

> <FORMULA>
C17H29NO3S

> <MOLECULAR_WEIGHT>
327.482

> <EXACT_MASS>
327.186814489

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.75916766783286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-1-(ethoxyimino)butyl]-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.9645997830000006

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.598579254829654

> <JCHEM_PKA_STRONGEST_BASIC>
2.1680711036074687

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
94.31659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sethoxydim

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3921

> <NAME>
Sethoxydim

> <CAS>
74051-80-2

> <SYNONYMS>
2-(N-ethoxy-C-propyl-carbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxy-cyclohex-2-en-1-one; 2-(N-Ethoxybutanimidoyl)-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one; 2-[1-(Ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one; Aljaden; Checkmate; Cyethoxydim; Expand; Fervinal; Grasidim; NaBu; Tritex-extra

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Herbicide; Lachrymator; Synthetic Compound

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