Add dataset Test500

[michaelwitting]

This pull request adds a new dataset to the repository. Submission was performed using the WebApp

[github-actions]

Preprocessing Report

draft_98957

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	10	10	10	10
isomeric	7	7	7	7

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	0
entry-pairs flagged by retention order-based validation (datasets with identical setups)	0
entry-pairs flagged by retention order-based validation (systematic measurements)	0

Files successfully generated

✔️ RTdata canonical
✔️ RTdata isomeric
✔️ descriptors canonical
✔️ descriptors isomeric
✔️ metadata file
✔️ gradient file
✔️ report canonical
✔️ report isomeric

Failed isomeric classifications: reasons

	status
missing SMILES	3

[github-actions]

This Pull Request is in "draft" status. When all issues (if any) are addressed, the status can manually be set to "ready for review". Subsequently, the temporary dataset IDs will be replaced with the final ones; then the Pull Request can be merged.