Table 1 Candidate score distributions for three isomers/isobars of formula C9H16ClN5 in the agrochemical dataset
From: Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag
Name (CID) | Terbutylazine (22,206) | Propazine (4937) | Secbutylazine (23,712) |
|---|---|---|---|
MetFrag Scores | 4.96; 3.45; 2.77; 1.93; 1.59 | 4.46; 3.88; 2.27; 1.81; 1.58 | 4.96; 3.52; 2.78; 1.92; 1.57 |
Fragmenter Score | 351; 250; 351; 239; 126 | 247; 295; 251; 170; 106 | 398; 303; 403; 272; 135 |
MoNA Similarity | 0.959; 0.672; 0.987; 0.0; 0.0 | 0.638; 0.841; 0.661; 0.0; 0.0 | 0.971; 0.703; 0.998; 0.0; 0.0 |
PubMed Count | 282; 127; 0; 11; 1 | 282; 127; 0; 11; 1 | 282; 127; 0; 11; 1 |
Patent Count | 10,935; 8900; 1990; 6636; 6861 | 10,935; 8900; 1990; 6636; 6861 | 10,935; 8900; 1990; 6636; 6861 |
Annotation Count | 5; 5; 4; 4; 5 | 5; 5; 4; 4; 5 | 5; 5; 4; 4; 5 |
AgroChemInfo | 5; 4; 3; 3; 3 | 5; 4; 3; 3; 3 | 5; 4; 3; 3; 3 |
Rank | 1 of 37 | 2 of 37 | 3 of 37 |