SID26757101

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Search structure


UNII	784ELC1SCZ
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	SYJGKVOENHZYMQ-UHFFFAOYSA-N
Smiles	COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
InChI	InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H14F5N5O5S
Molecular Weight	483.37
AlogP	2.93
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	125.32
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity	Reference
Post-emergence herbicidal activity against three to four-leaf stage Sesbania herbacea under field condition by foliar application method	Sesbania herbacea	7.0 gAi/ha
Post-emergence herbicidal activity against 3-4-leaf stage Echinochloa crus-galli (barnyard grass) under field condition by foliar application method	Echinochloa crus-galli	9.0 gAi/ha
Phytotoxicity against three to four-leaf stage japonica Oryza sativa (rice) under field condition by foliar application method	Oryza sativa	65.0 gAi/ha
Post-emergence herbicidal activity against two to three-leaf stage Schoenoplectiella juncoides under field condition by foliar application method	Schoenoplectiella juncoides	6.0 gAi/ha
Post-emergence herbicidal activity against 2-3-leaf stage Echinochloa crus-galli (barnyard grass) under field condition by foliar application method	Echinochloa crus-galli	7.0 gAi/ha
Phytotoxicity against two to three-leaf stage indica Oryza sativa (rice) under field condition by foliar application method	Oryza sativa	70.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Schoenoplectiella juncoides under field condition by water injection treatment method	Schoenoplectiella juncoides	9.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Monochoria vaginalis under field condition by water injection treatment method	Monochoria vaginalis	6.0 gAi/ha
Phytotoxicity against three-leaf stage Oryza sativa (rice) under field condition by water injection treatment method	Oryza sativa	35.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Echinochloa crus-galli (barnyard grass) under field condition by water injection treatment method	Echinochloa crus-galli	26.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Cyperus difformis under green-house condition by water injection treatment method	Cyperus difformis	14.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Schoenoplectiella juncoides under green-house condition by water injection treatment method	Schoenoplectiella juncoides	12.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Echinochloa crus-galli (barnyard grass) under green-house condition by water injection treatment method	Echinochloa crus-galli	12.0 gAi/ha
Phytotoxicity against three-leaf stage Oryza sativa (rice) under green-house condition by water injection treatment method	Oryza sativa	75.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Monochoria vaginalis under green-house condition by water injection treatment method	Monochoria vaginalis	2.0 gAi/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL1895913
FDA SRS	784ELC1SCZ
PubChem	11784975
SureChEMBL	SCHEMBL116968

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).