Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C[C@@H](COc1ccc2c(c1)OC(C1CC1)c1cnccc1-2)NC(=O)OC(C)(C)C
InChiKey
QAMSUCHXOCQWSU-VEXWJQHLSA-N
Route Content Hash
e1f34827c6930337b2ed17e41a4ae510f591545286fbe10fb21add9ebbdaf6bd
Route Signature
342c95ef65ef3756be3c6c38516fec65c3e779f358e1d0381e98616db8f063ad
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07kz007v5iddvathlqk1",
"signature": "342c95ef65ef3756be3c6c38516fec65c3e779f358e1d0381e98616db8f063ad",
"contentHash": "e1f34827c6930337b2ed17e41a4ae510f591545286fbe10fb21add9ebbdaf6bd",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07kz007u5idd2wf9rivc",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07934",
"moleculeId": "p9ifaeof18to8i7z1lgr7u3k",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "p9ifaeof18to8i7z1lgr7u3k",
"inchikey": "QAMSUCHXOCQWSU-VEXWJQHLSA-N",
"smiles": "CC(C)C[C@@H](COc1ccc2c(c1)OC(C1CC1)c1cnccc1-2)NC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07kz007w5iddtvgpuodk",
"routeId": "cmisc07kz007v5iddvathlqk1",
"moleculeId": "p9ifaeof18to8i7z1lgr7u3k",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140179725A1;0167;1544368\",\"rsmi\":\"Cl[c:8]1[cH:9][c:10]2[c:11]([cH:12][cH:13]1)-[c:14]1[cH:15][cH:16][n:17][cH:18][c:19]1[CH:20]([CH:21]1[CH2:22][CH2:23]1)[O:24]2.[CH3:1][CH:2]([CH3:3])[CH2:4][C@@H:5]([CH2:6][OH:7])[NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32]>CC(=O)O.CC(=O)O.Cc1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH3:1][CH:2]([CH3:3])[CH2:4][C@@H:5]([CH2:6][O:7][c:8]1[cH:9][c:10]2[c:11]([cH:12][cH:13]1)-[c:14]1[cH:15][cH:16][n:17][cH:18][c:19]1[CH:20]([CH:21]1[CH2:22][CH2:23]1)[O:24]2)[NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32]\"}",
"molecule": {
"id": "p9ifaeof18to8i7z1lgr7u3k",
"inchikey": "QAMSUCHXOCQWSU-VEXWJQHLSA-N",
"smiles": "CC(C)C[C@@H](COc1ccc2c(c1)OC(C1CC1)c1cnccc1-2)NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc07kz007x5iddz7v13u2e",
"routeId": "cmisc07kz007v5iddvathlqk1",
"moleculeId": "basoq8qm7l5pqj883xdn008t",
"parentId": "cmisc07kz007w5iddtvgpuodk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140179725A1;0210;1544388\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][CH:2]([CH3:3])[CH2:4][C@@H:5]([CH2:6][OH:7])[NH2:8]>C1CCOC1>[CH3:1][CH:2]([CH3:3])[CH2:4][C@@H:5]([CH2:6][OH:7])[NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15]\"}",
"molecule": {
"id": "basoq8qm7l5pqj883xdn008t",
"inchikey": "LQTMEOSBXTVYRM-VIFPVBQESA-N",
"smiles": "CC(C)C[C@@H](CO)NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc07l0007z5iddrm05jtsy",
"routeId": "cmisc07kz007v5iddvathlqk1",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc07kz007x5iddz7v13u2e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc07l000805iddzcf415t8",
"routeId": "cmisc07kz007v5iddvathlqk1",
"moleculeId": "va8qdyezb0qqz9s5njlngtcr",
"parentId": "cmisc07kz007x5iddz7v13u2e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "va8qdyezb0qqz9s5njlngtcr",
"inchikey": "VPSSPAXIFBTOHY-LURJTMIESA-N",
"smiles": "CC(C)C[C@H](N)CO"
},
"children": []
}
]
},
{
"id": "cmisc07l0007y5iddgmaxmqkg",
"routeId": "cmisc07kz007v5iddvathlqk1",
"moleculeId": "qz9tm96q5f4kncdou0gh5ibx",
"parentId": "cmisc07kz007w5iddtvgpuodk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140179725A1;0166;1544367\",\"rsmi\":\"F[c:4]1[cH:3][c:2]([Cl:1])[cH:7][cH:6][c:5]1-[c:8]1[cH:9][cH:10][n:11][cH:12][c:13]1[CH:14]([CH:15]1[CH2:16][CH2:17]1)[OH:18]>C1CCOC1.[HH].[Na+]>[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)-[c:8]1[cH:9][cH:10][n:11][cH:12][c:13]1[CH:14]([CH:15]1[CH2:16][CH2:17]1)[O:18]2\"}",
"molecule": {
"id": "qz9tm96q5f4kncdou0gh5ibx",
"inchikey": "LPHJRYNDEFCLCI-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(c1)OC(C1CC1)c1cnccc1-2"
},
"children": [
{
"id": "cmisc07l000815idd1eaw5dzj",
"routeId": "cmisc07kz007v5iddvathlqk1",
"moleculeId": "zlq0mwohgk615399u0rqfv6t",
"parentId": "cmisc07l0007y5iddgmaxmqkg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zlq0mwohgk615399u0rqfv6t",
"inchikey": "ZIXJTKKMAJYENT-UHFFFAOYSA-N",
"smiles": "OC(c1cnccc1-c1ccc(Cl)cc1F)C1CC1"
},
"children": []
}
]
}
]
}
}