Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1OCc1ccc(C(C)(C)C)cc1
InChiKey
FMGBJROLDXAZPU-UHFFFAOYSA-N
Route Signature
ec76e5d5540d921752a1e3a7bb862fd4451bd719132c001304fc0e6f7511c8e2
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4201ed7d751907002fa7f94c",
"signature": "ec76e5d5540d921752a1e3a7bb862fd4451bd719132c001304fc0e6f7511c8e2",
"contentHash": "6a52406129d118e3726a89d1f99f548bed4713345f683136a320f31c9d641082",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_e84a23b76d47c46f46de3ab7",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09667",
"moleculeId": "sa_7dd96840a31b416693e0cc2b",
"smiles": "CCC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1OCc1ccc(C(C)(C)C)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7dd96840a31b416693e0cc2b",
"inchikey": "FMGBJROLDXAZPU-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1OCc1ccc(C(C)(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9059",
"routeId": "sa_4201ed7d751907002fa7f94c",
"moleculeId": "sa_7dd96840a31b416693e0cc2b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7dd96840a31b416693e0cc2b",
"inchikey": "FMGBJROLDXAZPU-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1OCc1ccc(C(C)(C)C)cc1"
},
"smiles": "CCC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1OCc1ccc(C(C)(C)C)cc1",
"reactionStepId": "sa_f2e1daf89bacc718f3e32227",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040259912A1;0215;214779\",\"rsmi\":\"[C:23](=[O:24])=[N:25][c:26]1[cH:27][c:28]([O:29][CH3:30])[cH:31][cH:32][cH:33]1.[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([NH2:22])[cH:34]1>C1CCOC1>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[NH:25][c:26]2[cH:27][c:28]([O:29][CH3:30])[cH:31][cH:32][cH:33]2)[cH:34]1\"},\"mapped_reaction_smiles\":\"[C:23](=[O:24])=[N:25][c:26]1[cH:27][c:28]([O:29][CH3:30])[cH:31][cH:32][cH:33]1.[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([NH2:22])[cH:34]1>C1CCOC1>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[NH:25][c:26]2[cH:27][c:28]([O:29][CH3:30])[cH:31][cH:32][cH:33]2)[cH:34]1\"}",
"reactionStep": {
"id": "sa_f2e1daf89bacc718f3e32227",
"reactionHash": "6453b76d56a89238c13d3291ec8c98b5517903b91fcf82b5cb16ee48ab292aae"
},
"children": [
{
"id": "9060",
"routeId": "sa_4201ed7d751907002fa7f94c",
"moleculeId": "sa_bf4892d81838b6f891f58ce3",
"parentId": "9059",
"isLeaf": false,
"molecule": {
"id": "sa_bf4892d81838b6f891f58ce3",
"inchikey": "FHGLSECNHGEVFP-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc(N)ccc1OCc1ccc(C(C)(C)C)cc1"
},
"smiles": "CCC(=O)c1cc(N)ccc1OCc1ccc(C(C)(C)C)cc1",
"reactionStepId": "sa_b703924f0b1fdf060c6d65bf",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040259912A1;0206;214776\",\"rsmi\":\"O=[N+:22]([O-])[c:21]1[cH:20][cH:19][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[c:5]([C:3]([CH2:2][CH3:1])=[O:4])[cH:23]1>C.CCOC(C)=O.[Ir]>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([NH2:22])[cH:23]1\"},\"mapped_reaction_smiles\":\"O=[N+:22]([O-])[c:21]1[cH:20][cH:19][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[c:5]([C:3]([CH2:2][CH3:1])=[O:4])[cH:23]1>C.CCOC(C)=O.[Ir]>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([NH2:22])[cH:23]1\"}",
"reactionStep": {
"id": "sa_b703924f0b1fdf060c6d65bf",
"reactionHash": "8bc668bb7b03889c7856d36642d7c52afd4254ff173c096bbaf25e61b399cb38"
},
"children": [
{
"id": "9061",
"routeId": "sa_4201ed7d751907002fa7f94c",
"moleculeId": "sa_d41b313bb0aa49d43de05202",
"parentId": "9060",
"isLeaf": false,
"molecule": {
"id": "sa_d41b313bb0aa49d43de05202",
"inchikey": "PNMCIAIHRATSIV-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccc(C(C)(C)C)cc1"
},
"smiles": "CCC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccc(C(C)(C)C)cc1",
"reactionStepId": "sa_0f09a123801c0c5f91d2366f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040259912A1;0203;214775\",\"rsmi\":\"Cl[CH2:8][c:9]1[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]1.[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:8][c:9]1[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]1.[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25]1\"}",
"reactionStep": {
"id": "sa_0f09a123801c0c5f91d2366f",
"reactionHash": "7e564c97156a0e8b133c026b983e509062916ca36d1dcb81b794f9319c63d97f"
},
"children": [
{
"id": "9062",
"routeId": "sa_4201ed7d751907002fa7f94c",
"moleculeId": "sa_ae4de72dac16ec61e0aab168",
"parentId": "9061",
"isLeaf": true,
"molecule": {
"id": "sa_ae4de72dac16ec61e0aab168",
"inchikey": "WAXIFMGAKWIFDQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(CCl)cc1"
},
"smiles": "CC(C)(C)c1ccc(CCl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9063",
"routeId": "sa_4201ed7d751907002fa7f94c",
"moleculeId": "sa_ccf7b1437cd75eab4d7d7ee6",
"parentId": "9061",
"isLeaf": true,
"molecule": {
"id": "sa_ccf7b1437cd75eab4d7d7ee6",
"inchikey": "XNYKMZXGGPYALK-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc([N+](=O)[O-])ccc1O"
},
"smiles": "CCC(=O)c1cc([N+](=O)[O-])ccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "9064",
"routeId": "sa_4201ed7d751907002fa7f94c",
"moleculeId": "sa_63d785417c4eea37be6c6f3b",
"parentId": "9059",
"isLeaf": true,
"molecule": {
"id": "sa_63d785417c4eea37be6c6f3b",
"inchikey": "NPOVTGVGOBJZPY-UHFFFAOYSA-N",
"smiles": "COc1cccc(N=C=O)c1"
},
"smiles": "COc1cccc(N=C=O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}