Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1
InChiKey
DOWAVSFFUPKTIN-UHFFFAOYSA-N
Route Signature
60ac44d0b6d6f3df52635f147c702377722062cdd5dbc2abc34aeee1a3ce1b83
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bd568fcf3ee05cc255e1b6ad",
"signature": "60ac44d0b6d6f3df52635f147c702377722062cdd5dbc2abc34aeee1a3ce1b83",
"contentHash": "c1277b8532e3387d623d00d5cb4d96fd58cc42cbbe639d5d79818d830c6f5cd6",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_1746fa2a6a2826de0cc7aff3",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04593",
"moleculeId": "sa_d620e6b0e5a3ebd8ec27826a",
"smiles": "O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d620e6b0e5a3ebd8ec27826a",
"inchikey": "DOWAVSFFUPKTIN-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7343",
"routeId": "sa_bd568fcf3ee05cc255e1b6ad",
"moleculeId": "sa_d620e6b0e5a3ebd8ec27826a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d620e6b0e5a3ebd8ec27826a",
"inchikey": "DOWAVSFFUPKTIN-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1"
},
"smiles": "O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1",
"reactionStepId": "sa_f8cc9fd21229cc9de29b6440",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06410566B1;;561079\",\"rsmi\":\"O[C:5]([CH2:4][NH:3][C:2](=[O:1])[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1)=[O:6].[NH:7]([CH2:8][CH:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1)[CH2:23][CH:24]([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>CN(C)C(On1nnc2ccccc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][CH2:4][C:5](=[O:6])[N:7]([CH2:8][CH:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1)[CH2:23][CH:24]([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"},\"mapped_reaction_smiles\":\"O[C:5]([CH2:4][NH:3][C:2](=[O:1])[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1)=[O:6].[NH:7]([CH2:8][CH:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1)[CH2:23][CH:24]([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>CN(C)C(On1nnc2ccccc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][CH2:4][C:5](=[O:6])[N:7]([CH2:8][CH:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1)[CH2:23][CH:24]([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"}",
"reactionStep": {
"id": "sa_f8cc9fd21229cc9de29b6440",
"reactionHash": "91c6b5e72768f72217b551938b9233d8153b8a8841ef7ba5c5df2d298ca44a4d"
},
"children": [
{
"id": "7344",
"routeId": "sa_bd568fcf3ee05cc255e1b6ad",
"moleculeId": "sa_0e8a821aa0fa9b1cb575c1db",
"parentId": "7343",
"isLeaf": false,
"molecule": {
"id": "sa_0e8a821aa0fa9b1cb575c1db",
"inchikey": "DCTXXLRYQXLRBV-UHFFFAOYSA-N",
"smiles": "Clc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1"
},
"smiles": "Clc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1",
"reactionStepId": "sa_37cb9c837162e4334f1416db",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06410566B1;;561078\",\"rsmi\":\"O=[CH:13][CH:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([CH2:11][NH2:12])[CH2:27][CH2:28]2)[cH:29][cH:30]1>CO.B>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([CH2:11][NH:12][CH2:13][CH:14]([c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"O=[CH:13][CH:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([CH2:11][NH2:12])[CH2:27][CH2:28]2)[cH:29][cH:30]1>CO.B>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([CH2:11][NH:12][CH2:13][CH:14]([c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_37cb9c837162e4334f1416db",
"reactionHash": "4a29359046397875889349cdd6596bdd39c5af8f4586111b9db8e7b0176f04f5"
},
"children": [
{
"id": "7345",
"routeId": "sa_bd568fcf3ee05cc255e1b6ad",
"moleculeId": "sa_d66e6bc7da7aa33459d7b833",
"parentId": "7344",
"isLeaf": true,
"molecule": {
"id": "sa_d66e6bc7da7aa33459d7b833",
"inchikey": "HLLGFGBLKOIZOM-UHFFFAOYSA-N",
"smiles": "O=CC(c1ccccc1)c1ccccc1"
},
"smiles": "O=CC(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7346",
"routeId": "sa_bd568fcf3ee05cc255e1b6ad",
"moleculeId": "sa_aeefa1b137fc48e32fd1aa9c",
"parentId": "7344",
"isLeaf": false,
"molecule": {
"id": "sa_aeefa1b137fc48e32fd1aa9c",
"inchikey": "WHVIVCBGEGNBKW-UHFFFAOYSA-N",
"smiles": "NCC1CCN(Cc2ccc(Cl)cc2)CC1"
},
"smiles": "NCC1CCN(Cc2ccc(Cl)cc2)CC1",
"reactionStepId": "sa_7471dd36186e13be7e13e89a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06410566B1;;561075\",\"rsmi\":\"Cl[CH2:7][c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][NH:6][CH2:15][CH2:16]1>CC#N.O=C(O)O.[K+].[K+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:7][c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][NH:6][CH2:15][CH2:16]1>CC#N.O=C(O)O.[K+].[K+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1\"}",
"reactionStep": {
"id": "sa_7471dd36186e13be7e13e89a",
"reactionHash": "fc87e8f960aa29da567e54273fc3e3414c533cc80c37881ff8c222ed47ca229c"
},
"children": [
{
"id": "7347",
"routeId": "sa_bd568fcf3ee05cc255e1b6ad",
"moleculeId": "sa_e7cb6500600965b357fcdf9a",
"parentId": "7346",
"isLeaf": true,
"molecule": {
"id": "sa_e7cb6500600965b357fcdf9a",
"inchikey": "JQZAEUFPPSRDOP-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Cl)cc1"
},
"smiles": "ClCc1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7348",
"routeId": "sa_bd568fcf3ee05cc255e1b6ad",
"moleculeId": "sa_3c84fa51c72a631cf69b6add",
"parentId": "7346",
"isLeaf": true,
"molecule": {
"id": "sa_3c84fa51c72a631cf69b6add",
"inchikey": "LTEKQAPRXFBRNN-UHFFFAOYSA-N",
"smiles": "NCC1CCNCC1"
},
"smiles": "NCC1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7349",
"routeId": "sa_bd568fcf3ee05cc255e1b6ad",
"moleculeId": "sa_6f92c67335e789c97ce81449",
"parentId": "7343",
"isLeaf": true,
"molecule": {
"id": "sa_6f92c67335e789c97ce81449",
"inchikey": "QIAFMBKCNZACKA-UHFFFAOYSA-N",
"smiles": "O=C(O)CN=C(O)c1ccccc1"
},
"smiles": "O=C(O)CNC(=O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}