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 Content Hash
189f8a4ea556ab468744bc3e6ee281edc5ab8a94eef139e83a209cc023f393e4
Route Signature
a2fa0f58b4031a575096941855c85d46b03f07cbc5af45f9ce10039dc103f5d4
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a4g00vp7qddy3ocvlnd",
"signature": "a2fa0f58b4031a575096941855c85d46b03f07cbc5af45f9ce10039dc103f5d4",
"contentHash": "189f8a4ea556ab468744bc3e6ee281edc5ab8a94eef139e83a209cc023f393e4",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4g00vo7qddkcu2sf51",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09549",
"moleculeId": "zbgihual934f1v2nv8p0bsnq",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zbgihual934f1v2nv8p0bsnq",
"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": "cmisc0a4h00vq7qddx77jdzm0",
"routeId": "cmisc0a4g00vp7qddy3ocvlnd",
"moleculeId": "zbgihual934f1v2nv8p0bsnq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "zbgihual934f1v2nv8p0bsnq",
"inchikey": "OQQYEBNHAKDKMW-MFCMXAAESA-N",
"smiles": "CC(C)N(C[C@@H]1CNC[C@H]1Cc1ccccc1)C(=O)C1CC(=O)Nc2ccccc21"
},
"children": [
{
"id": "cmisc0a4h00vr7qddd1sg3wtb",
"routeId": "cmisc0a4g00vp7qddy3ocvlnd",
"moleculeId": "t1rkpyr7ecuh3hbluj9cclhl",
"parentId": "cmisc0a4h00vq7qddx77jdzm0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "t1rkpyr7ecuh3hbluj9cclhl",
"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"
},
"children": [
{
"id": "cmisc0a4h00vs7qddeykuu103",
"routeId": "cmisc0a4g00vp7qddy3ocvlnd",
"moleculeId": "lr7vfamu3j87i6o40d56lua8",
"parentId": "cmisc0a4h00vr7qddd1sg3wtb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "lr7vfamu3j87i6o40d56lua8",
"inchikey": "XLWLLJJCHQLABW-QZTJIDSGSA-N",
"smiles": "CC(C)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0a4h00vu7qddcq6djhlm",
"routeId": "cmisc0a4g00vp7qddy3ocvlnd",
"moleculeId": "n20zdex54d4zyxiq5qvw0ike",
"parentId": "cmisc0a4h00vs7qddeykuu103",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n20zdex54d4zyxiq5qvw0ike",
"inchikey": "KOKMBEVRWKOUHC-CABCVRRESA-N",
"smiles": "CC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C=O)C1"
},
"children": []
},
{
"id": "cmisc0a4h00vv7qdd2ov8rqyd",
"routeId": "cmisc0a4g00vp7qddy3ocvlnd",
"moleculeId": "wmnl6in2802zw23wktplo34h",
"parentId": "cmisc0a4h00vs7qddeykuu103",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wmnl6in2802zw23wktplo34h",
"inchikey": "JJWLVOIRVHMVIS-UHFFFAOYSA-N",
"smiles": "CC(C)N"
},
"children": []
}
]
},
{
"id": "cmisc0a4h00vt7qddw7mfrdrq",
"routeId": "cmisc0a4g00vp7qddy3ocvlnd",
"moleculeId": "o9yhu0vrmz8j1iheeubhx8tg",
"parentId": "cmisc0a4h00vr7qddd1sg3wtb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o9yhu0vrmz8j1iheeubhx8tg",
"inchikey": "UFTLCDHPTBFVHE-UHFFFAOYSA-N",
"smiles": "O=C1CC(C(=O)O)c2ccccc2N1"
},
"children": []
}
]
}
]
}
}