Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)c(N2CCOCC2)c(C)c1NC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChiKey
DWEPVNGVHCTRTG-UHFFFAOYSA-N
Route Signature
eb354a63abdc0706ebdb9756d0580de4c15685bc66d6b3f40b5a6ecb89622b58
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_94804fa0f8d82e1d1de4e17c",
"signature": "eb354a63abdc0706ebdb9756d0580de4c15685bc66d6b3f40b5a6ecb89622b58",
"contentHash": "2952c81df29cb15b7f33da01c1f993281ee8d8f0514ecf75929763ccbedeafa0",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_d811a2c565b638d777d12596",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-05934",
"moleculeId": "sa_feee7296d0724269483bdd39",
"smiles": "Cc1cc(C)c(N2CCOCC2)c(C)c1NC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_feee7296d0724269483bdd39",
"inchikey": "DWEPVNGVHCTRTG-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(N2CCOCC2)c(C)c1NC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2903",
"routeId": "sa_94804fa0f8d82e1d1de4e17c",
"moleculeId": "sa_feee7296d0724269483bdd39",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_feee7296d0724269483bdd39",
"inchikey": "DWEPVNGVHCTRTG-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(N2CCOCC2)c(C)c1NC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1"
},
"smiles": "Cc1cc(C)c(N2CCOCC2)c(C)c1NC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1",
"reactionStepId": "sa_c1b1b2cc56a12c957374c5d3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110028469A1;0309;1008662\",\"rsmi\":\"CO[C:17](=[O:18])[c:19]1[c:20]([NH:21][S:22](=[O:23])(=[O:24])[c:25]2[cH:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]2)[cH:35][cH:36][s:37]1.[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[c:13]([CH3:14])[c:15]1[NH2:16]>C[Al](C)C.Cc1ccccc1.Cl>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[c:13]([CH3:14])[c:15]1[NH:16][C:17](=[O:18])[c:19]1[c:20]([NH:21][S:22](=[O:23])(=[O:24])[c:25]2[cH:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]2)[cH:35][cH:36][s:37]1\"},\"mapped_reaction_smiles\":\"CO[C:17](=[O:18])[c:19]1[c:20]([NH:21][S:22](=[O:23])(=[O:24])[c:25]2[cH:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]2)[cH:35][cH:36][s:37]1.[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[c:13]([CH3:14])[c:15]1[NH2:16]>C[Al](C)C.Cc1ccccc1.Cl>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[c:13]([CH3:14])[c:15]1[NH:16][C:17](=[O:18])[c:19]1[c:20]([NH:21][S:22](=[O:23])(=[O:24])[c:25]2[cH:26][cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34]2)[cH:35][cH:36][s:37]1\"}",
"reactionStep": {
"id": "sa_c1b1b2cc56a12c957374c5d3",
"reactionHash": "338eedddef8097fcebbfc2222dd8392a86b163aae5f83d5192627207ebb55eff"
},
"children": [
{
"id": "2904",
"routeId": "sa_94804fa0f8d82e1d1de4e17c",
"moleculeId": "sa_0b1ff0cd930df2e2649d1a56",
"parentId": "2903",
"isLeaf": false,
"molecule": {
"id": "sa_0b1ff0cd930df2e2649d1a56",
"inchikey": "HXEBPVWVIKTZGX-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(N2CCOCC2)c(C)c1N"
},
"smiles": "Cc1cc(C)c(N2CCOCC2)c(C)c1N",
"reactionStepId": "sa_3a3ca43ce3998710550a92ac",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110028469A1;0237;1008646\",\"rsmi\":\"Br[c:6]1[c:4]([CH3:5])[cH:3][c:2]([CH3:1])[c:15]([NH2:16])[c:13]1[CH3:14].[NH:7]1[CH2:8][CH2:9][O:10][CH2:11][CH2:12]1>CC(C)(C)O.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd]>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[c:13]([CH3:14])[c:15]1[NH2:16]\"},\"mapped_reaction_smiles\":\"Br[c:6]1[c:4]([CH3:5])[cH:3][c:2]([CH3:1])[c:15]([NH2:16])[c:13]1[CH3:14].[NH:7]1[CH2:8][CH2:9][O:10][CH2:11][CH2:12]1>CC(C)(C)O.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd]>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[c:13]([CH3:14])[c:15]1[NH2:16]\"}",
"reactionStep": {
"id": "sa_3a3ca43ce3998710550a92ac",
"reactionHash": "ec83fbff1a4029bd3c2b1a7d66e29c4f7b53d52c2dd0a856aa5374320a9ac5d1"
},
"children": [
{
"id": "2905",
"routeId": "sa_94804fa0f8d82e1d1de4e17c",
"moleculeId": "sa_51430bb83a7e9385999e1f52",
"parentId": "2904",
"isLeaf": true,
"molecule": {
"id": "sa_51430bb83a7e9385999e1f52",
"inchikey": "MVLMPTBHZPYDBZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(Br)c(C)c1N"
},
"smiles": "Cc1cc(C)c(Br)c(C)c1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2906",
"routeId": "sa_94804fa0f8d82e1d1de4e17c",
"moleculeId": "sa_39d71c291f7fdf13918cc969",
"parentId": "2904",
"isLeaf": true,
"molecule": {
"id": "sa_39d71c291f7fdf13918cc969",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"smiles": "C1COCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2907",
"routeId": "sa_94804fa0f8d82e1d1de4e17c",
"moleculeId": "sa_31d88c88328af75996944851",
"parentId": "2903",
"isLeaf": false,
"molecule": {
"id": "sa_31d88c88328af75996944851",
"inchikey": "SCECTCQJFIHHFI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1"
},
"smiles": "COC(=O)c1sccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1",
"reactionStepId": "sa_49af06baa5149215bf476e8a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110028469A1;0307;1008660\",\"rsmi\":\"Cl[S:8](=[O:9])(=[O:10])[c:11]1[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:21][cH:22][s:23]1>ClCCl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21][cH:22][s:23]1\"},\"mapped_reaction_smiles\":\"Cl[S:8](=[O:9])(=[O:10])[c:11]1[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:21][cH:22][s:23]1>ClCCl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21][cH:22][s:23]1\"}",
"reactionStep": {
"id": "sa_49af06baa5149215bf476e8a",
"reactionHash": "276e066f1345fbb4770780bf1ae588913a56728d16c3c9bae2f3b71996a49828"
},
"children": [
{
"id": "2908",
"routeId": "sa_94804fa0f8d82e1d1de4e17c",
"moleculeId": "sa_1c63ce36519450175a7ad628",
"parentId": "2907",
"isLeaf": true,
"molecule": {
"id": "sa_1c63ce36519450175a7ad628",
"inchikey": "OZDCZHDOIBUGAJ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1"
},
"smiles": "O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2909",
"routeId": "sa_94804fa0f8d82e1d1de4e17c",
"moleculeId": "sa_95a0b54f1fbcb51b6628f2be",
"parentId": "2907",
"isLeaf": true,
"molecule": {
"id": "sa_95a0b54f1fbcb51b6628f2be",
"inchikey": "TWEQNZZOOFKOER-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sccc1N"
},
"smiles": "COC(=O)c1sccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}