Kotli, M.; Piir, G.; Maran, U. Multi-task prediction of pesticide toxicity to pollinators with censored data and interpretable attributions on graph neural networks. Journal of Chemical Information and Modeling

Compound

	ID:	2692.htm
	Name:	2-(3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazol-5-yl)-3,8-dimethyl-4-oxo-3,4-dihydroquinazoline-6-carbonitrile
	Description:	Pesticide Properties Database record 2692.htm. Structure standardized following the Landrum workflow.
	Labels:
	CAS:
	InChi Code:	InChI=1S/C19H12BrClN6O/c1-10-6-11(9-22)7-12-16(10)24-18(26(2)19(12)28)14-8-15(20)25-27(14)17-13(21)4-3-5-23-17/h3-8H,1-2H3

honeybee_contact: Acute contact toxicity, Apis mellifera (modelled target, log molar LD50) i

Value	Source or prediction
-1.2916251420974731	Table4_honeybee_contact: Multi-task GNN, Acute contact toxicity, Apis mellifera (Acute contact toxicity, Apis mellifera -- prediction-only compounds)

honeybee_oral: Acute oral toxicity, Apis mellifera (modelled target, log molar LD50) i

Value	Source or prediction
-4.7279134451010485	experimental value
-1.659216046333313	Table4_honeybee_oral: Multi-task GNN, Acute oral toxicity, Apis mellifera (Acute oral toxicity, Apis mellifera -- training partition)

honeybee_oral_censored: Right-censoring indicator for honeybee_oral i

Value	Source or prediction
1	experimental value

bumblebee_contact: Acute contact toxicity, Bombus terrestris (modelled target, binary toxicity class) i

Value	Source or prediction
0.5071145765200039	Table5_bumblebee_contact: Multi-task GNN, Acute contact toxicity, Bombus terrestris (Acute contact toxicity, Bombus terrestris -- prediction-only compounds)

bumblebee_oral: Acute oral toxicity, Bombus terrestris (modelled target, binary toxicity class) i

Value	Source or prediction
0.6825005959444096	Table5_bumblebee_oral: Multi-task GNN, Acute oral toxicity, Bombus terrestris (Acute oral toxicity, Bombus terrestris -- prediction-only compounds)