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 Signature
168398acbae5e82bd7556fa80c16746f5fbd125ae4423a45cf39a71fa0357c50
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_65fef9c54f4be8eab2d553a8",
"signature": "168398acbae5e82bd7556fa80c16746f5fbd125ae4423a45cf39a71fa0357c50",
"contentHash": "01cb8e09b27cbd6233d19ff609a61ef12e0ecb4cfc7479f2daefcf00f189ffb3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_f034ebd50c92b48dc32e2c6d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08753",
"moleculeId": "sa_bf88ed655db8fd51aa25108a",
"smiles": "Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bf88ed655db8fd51aa25108a",
"inchikey": "MORFOPJYUFLWSL-UHFFFAOYSA-N",
"smiles": "Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8664",
"routeId": "sa_65fef9c54f4be8eab2d553a8",
"moleculeId": "sa_bf88ed655db8fd51aa25108a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bf88ed655db8fd51aa25108a",
"inchikey": "MORFOPJYUFLWSL-UHFFFAOYSA-N",
"smiles": "Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1"
},
"smiles": "Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1",
"reactionStepId": "sa_fc3160b61dfb24fd10c02ec4",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_fc3160b61dfb24fd10c02ec4",
"reactionHash": "f8c4890270226fcf2da463178612ffaca0869d2d680e53e0f8fa83d5e90d6a36"
},
"children": [
{
"id": "8665",
"routeId": "sa_65fef9c54f4be8eab2d553a8",
"moleculeId": "sa_4351850ff8a04018b382cb31",
"parentId": "8664",
"isLeaf": false,
"molecule": {
"id": "sa_4351850ff8a04018b382cb31",
"inchikey": "SOCJTFBJNLFPBC-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ncn2)cc1",
"reactionStepId": "sa_61064584d4a415213c72616e",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_61064584d4a415213c72616e",
"reactionHash": "8463e1370f539f474d8b58e9ac7c7b6249429d2e15bb114d628c0e54a786ba4b"
},
"children": [
{
"id": "8666",
"routeId": "sa_65fef9c54f4be8eab2d553a8",
"moleculeId": "sa_8aaca7209911a33ae4f1e65a",
"parentId": "8665",
"isLeaf": true,
"molecule": {
"id": "sa_8aaca7209911a33ae4f1e65a",
"inchikey": "JXRGUPLJCCDGKG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8667",
"routeId": "sa_65fef9c54f4be8eab2d553a8",
"moleculeId": "sa_5265704d6f0f14a1ad613b49",
"parentId": "8665",
"isLeaf": true,
"molecule": {
"id": "sa_5265704d6f0f14a1ad613b49",
"inchikey": "NYXYYBHDSNBGOS-UHFFFAOYSA-N",
"smiles": "Nc1cc(-c2ccccc2)ncn1"
},
"smiles": "Nc1cc(-c2ccccc2)ncn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}