Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)N(C[C@@H]1CNC[C@H]1Cc1ccccc1)C(=O)C1CC(=O)Nc2ccccc21
InChiKey
OQQYEBNHAKDKMW-MFCMXAAESA-N
Route Signature
40affca425237e36a8ada28185f22150e9fecda054a07fc9a7e447dc2956a6b4
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e383a79ce5012847aca9e6fd",
"signature": "40affca425237e36a8ada28185f22150e9fecda054a07fc9a7e447dc2956a6b4",
"contentHash": "2402a6889fb6a997187cc3fa9dc1300675475a7b8d2c8b023bb4150dfa90f38c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_acd05fe7a9c965baae5480f3",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09549",
"moleculeId": "sa_0a4c3f52ac0b49afe5603381",
"smiles": "CC(C)N(C[C@@H]1CNC[C@H]1Cc1ccccc1)C(=O)C1CC(=O)Nc2ccccc21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0a4c3f52ac0b49afe5603381",
"inchikey": "OQQYEBNHAKDKMW-MFCMXAAESA-N",
"smiles": "CC(C)N(C[C@@H]1CNC[C@H]1Cc1ccccc1)C(=O)C1CC(=O)Nc2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16604",
"routeId": "sa_e383a79ce5012847aca9e6fd",
"moleculeId": "sa_0a4c3f52ac0b49afe5603381",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0a4c3f52ac0b49afe5603381",
"inchikey": "OQQYEBNHAKDKMW-MFCMXAAESA-N",
"smiles": "CC(C)N(C[C@@H]1CNC[C@H]1Cc1ccccc1)C(=O)C1CC(=O)Nc2ccccc21"
},
"smiles": "CC(C)N(C[C@@H]1CNC[C@H]1Cc1ccccc1)C(=O)C1CC(=O)Nc2ccccc21",
"reactionStepId": "sa_7fa942e8492f238368781fa6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090247577A1;0266;769534\",\"rsmi\":\"CC(C)(C)OC(=O)[N:8]1[CH2:7][C@@H:6]([CH2:5][N:4]([CH:2]([CH3:1])[CH3:3])[C:18](=[O:19])[CH:20]2[CH2:21][C:22](=[O:23])[NH:24][c:25]3[cH:26][cH:27][cH:28][cH:29][c:30]32)[C@H:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:9]1>CC#N.CC#N.O.O>[CH3:1][CH:2]([CH3:3])[N:4]([CH2:5][C@@H:6]1[CH2:7][NH:8][CH2:9][C@H:10]1[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[C:18](=[O:19])[CH:20]1[CH2:21][C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]21\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:8]1[CH2:7][C@@H:6]([CH2:5][N:4]([CH:2]([CH3:1])[CH3:3])[C:18](=[O:19])[CH:20]2[CH2:21][C:22](=[O:23])[NH:24][c:25]3[cH:26][cH:27][cH:28][cH:29][c:30]32)[C@H:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:9]1>CC#N.CC#N.O.O>[CH3:1][CH:2]([CH3:3])[N:4]([CH2:5][C@@H:6]1[CH2:7][NH:8][CH2:9][C@H:10]1[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[C:18](=[O:19])[CH:20]1[CH2:21][C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]21\"}",
"reactionStep": {
"id": "sa_7fa942e8492f238368781fa6",
"reactionHash": "ff75336c1c18eadcefc3b65ff62abca0e6aa4286a5875051b5311afeeb656e73"
},
"children": [
{
"id": "16605",
"routeId": "sa_e383a79ce5012847aca9e6fd",
"moleculeId": "sa_b382a7ecd39253809f263ee8",
"parentId": "16604",
"isLeaf": false,
"molecule": {
"id": "sa_b382a7ecd39253809f263ee8",
"inchikey": "AKGDBHDYXNKBNU-QRKINALSSA-N",
"smiles": "CC(C)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccccc1)C(=O)C1CC(=O)Nc2ccccc21"
},
"smiles": "CC(C)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccccc1)C(=O)C1CC(=O)Nc2ccccc21",
"reactionStepId": "sa_c2a063800d7b0b2c614e0ccb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090247577A1;0264;769533\",\"rsmi\":\"O[C:25](=[O:26])[CH:27]1[CH2:28][C:29](=[O:30])[NH:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]21.[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@@H:6]1[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][C@H:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1>>[CH3:1][CH:2]([CH3:3])[N:4]([CH2:5][C@@H:6]1[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][C@H:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[C:25](=[O:26])[CH:27]1[CH2:28][C:29](=[O:30])[NH:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]21\"},\"mapped_reaction_smiles\":\"O[C:25](=[O:26])[CH:27]1[CH2:28][C:29](=[O:30])[NH:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]21.[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@@H:6]1[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][C@H:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1>>[CH3:1][CH:2]([CH3:3])[N:4]([CH2:5][C@@H:6]1[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][C@H:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[C:25](=[O:26])[CH:27]1[CH2:28][C:29](=[O:30])[NH:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]21\"}",
"reactionStep": {
"id": "sa_c2a063800d7b0b2c614e0ccb",
"reactionHash": "d25dd82381dbbb828c65dc112b2669c25d9dd352292eca516ad46997d79ad776"
},
"children": [
{
"id": "16606",
"routeId": "sa_e383a79ce5012847aca9e6fd",
"moleculeId": "sa_59be5bf4df0b2d431dfd783f",
"parentId": "16605",
"isLeaf": true,
"molecule": {
"id": "sa_59be5bf4df0b2d431dfd783f",
"inchikey": "UFTLCDHPTBFVHE-UHFFFAOYSA-N",
"smiles": "O=C1CC(C(=O)O)c2ccccc2N1"
},
"smiles": "O=C1CC(C(=O)O)c2ccccc2N1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16607",
"routeId": "sa_e383a79ce5012847aca9e6fd",
"moleculeId": "sa_636ef896a4d4e71ea5c395a7",
"parentId": "16605",
"isLeaf": false,
"molecule": {
"id": "sa_636ef896a4d4e71ea5c395a7",
"inchikey": "XLWLLJJCHQLABW-QZTJIDSGSA-N",
"smiles": "CC(C)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccccc1"
},
"smiles": "CC(C)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccccc1",
"reactionStepId": "sa_47988bfc599f30c23a830aa8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090247577A1;0262;769532\",\"rsmi\":\"O=[CH:5][C@@H:6]1[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][C@H:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH3:1][CH:2]([CH3:3])[NH2:4]>>[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@@H:6]1[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][C@H:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"O=[CH:5][C@@H:6]1[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][C@H:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH3:1][CH:2]([CH3:3])[NH2:4]>>[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@@H:6]1[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16][C@H:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_47988bfc599f30c23a830aa8",
"reactionHash": "884b911a5b0335a29294241b46f709b011c573c1fce0256d5c9ca7c7e9440777"
},
"children": [
{
"id": "16608",
"routeId": "sa_e383a79ce5012847aca9e6fd",
"moleculeId": "sa_2e72c1c53065e4af6ee24789",
"parentId": "16607",
"isLeaf": true,
"molecule": {
"id": "sa_2e72c1c53065e4af6ee24789",
"inchikey": "JJWLVOIRVHMVIS-UHFFFAOYSA-N",
"smiles": "CC(C)N"
},
"smiles": "CC(C)N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16609",
"routeId": "sa_e383a79ce5012847aca9e6fd",
"moleculeId": "sa_6ff5e789f33cc897b11b4270",
"parentId": "16607",
"isLeaf": true,
"molecule": {
"id": "sa_6ff5e789f33cc897b11b4270",
"inchikey": "KOKMBEVRWKOUHC-CABCVRRESA-N",
"smiles": "CC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C=O)C1"
},
"smiles": "CC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C=O)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}