Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1
InChiKey
MORFOPJYUFLWSL-UHFFFAOYSA-N
Route Content Hash
bb1865cfd7886d8462c2c03fee7fe9ac04315b3e71445181631567600bc6fce1
Route Signature
308ce222110e41476038fcb6958b470852d693184fc487045a224011a2884885
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzos005e19ddvo2dff24",
"signature": "308ce222110e41476038fcb6958b470852d693184fc487045a224011a2884885",
"contentHash": "bb1865cfd7886d8462c2c03fee7fe9ac04315b3e71445181631567600bc6fce1",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzos005d19ddk219pzpq",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08753",
"moleculeId": "r8kyrwgqqwdvkz78guoqxy9e",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r8kyrwgqqwdvkz78guoqxy9e",
"inchikey": "MORFOPJYUFLWSL-UHFFFAOYSA-N",
"smiles": "Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzos005f19ddgamxqp2q",
"routeId": "cmisbzzos005e19ddvo2dff24",
"moleculeId": "r8kyrwgqqwdvkz78guoqxy9e",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130022629A1;0306;1324631\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[NH:9][c:10]2[n:11][cH:12][n:13][c:14](-[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21]2)[cH:22][cH:23]1>CCO.Cl.O.[Fe]>[NH2:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[NH:9][c:10]2[n:11][cH:12][n:13][c:14](-[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "r8kyrwgqqwdvkz78guoqxy9e",
"inchikey": "MORFOPJYUFLWSL-UHFFFAOYSA-N",
"smiles": "Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1"
},
"children": [
{
"id": "cmisbzzot005g19ddw1v7ci16",
"routeId": "cmisbzzos005e19ddvo2dff24",
"moleculeId": "e7h2ker7l13631ajqb6co23y",
"parentId": "cmisbzzos005f19ddgamxqp2q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130022629A1;0305;1324630\",\"rsmi\":\"Cl[S:8]([c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:25][cH:24]1)(=[O:9])=[O:10].[NH2:11][c:12]1[n:13][cH:14][n:15][c:16](-[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23]1>c1ccncc1>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[NH:11][c:12]2[n:13][cH:14][n:15][c:16](-[c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[cH:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "e7h2ker7l13631ajqb6co23y",
"inchikey": "SOCJTFBJNLFPBC-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1"
},
"children": [
{
"id": "cmisbzzot005h19ddl4dvf9nk",
"routeId": "cmisbzzos005e19ddvo2dff24",
"moleculeId": "sdm3y6iisny8wkabgbkhgjfa",
"parentId": "cmisbzzot005g19ddw1v7ci16",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sdm3y6iisny8wkabgbkhgjfa",
"inchikey": "NYXYYBHDSNBGOS-UHFFFAOYSA-N",
"smiles": "Nc1cc(-c2ccccc2)ncn1"
},
"children": []
},
{
"id": "cmisbzzot005i19dde9ga5r6s",
"routeId": "cmisbzzos005e19ddvo2dff24",
"moleculeId": "g2p88njz0n0gm6vrs86770aj",
"parentId": "cmisbzzot005g19ddw1v7ci16",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g2p88njz0n0gm6vrs86770aj",
"inchikey": "JXRGUPLJCCDGKG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
}
]
}
]
}
}