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 Signature
21175dfe458d94e59d8bd7d6faf3fc9556423154680a19d5dabb4ea66f7d8669
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_f0f65087e9d60db9e7dcf718",
"signature": "21175dfe458d94e59d8bd7d6faf3fc9556423154680a19d5dabb4ea66f7d8669",
"contentHash": "4d38462788f86e9eff221a03eb54bcbee66dbc294ad2d971f86beef00fd4ba31",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_e04948dd2926cf9962cce637",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07934",
"moleculeId": "sa_844447ed1b255d3fa680a854",
"smiles": "CC(C)C[C@@H](COc1ccc2c(c1)OC(C1CC1)c1cnccc1-2)NC(=O)OC(C)(C)C",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_844447ed1b255d3fa680a854",
"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": "11820",
"routeId": "sa_f0f65087e9d60db9e7dcf718",
"moleculeId": "sa_844447ed1b255d3fa680a854",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_844447ed1b255d3fa680a854",
"inchikey": "QAMSUCHXOCQWSU-VEXWJQHLSA-N",
"smiles": "CC(C)C[C@@H](COc1ccc2c(c1)OC(C1CC1)c1cnccc1-2)NC(=O)OC(C)(C)C"
},
"smiles": "CC(C)C[C@@H](COc1ccc2c(c1)OC(C1CC1)c1cnccc1-2)NC(=O)OC(C)(C)C",
"reactionStepId": "sa_811a4aa10237f57ec153a5a2",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_811a4aa10237f57ec153a5a2",
"reactionHash": "7c37497014327e9ebeb5767f9c51b160151cbcd1936f4ad156cd43951d4e2888"
},
"children": [
{
"id": "11821",
"routeId": "sa_f0f65087e9d60db9e7dcf718",
"moleculeId": "sa_422027a4aa582b0cf0e12ab9",
"parentId": "11820",
"isLeaf": false,
"molecule": {
"id": "sa_422027a4aa582b0cf0e12ab9",
"inchikey": "LPHJRYNDEFCLCI-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(c1)OC(C1CC1)c1cnccc1-2"
},
"smiles": "Clc1ccc2c(c1)OC(C1CC1)c1cnccc1-2",
"reactionStepId": "sa_30dcb59eebdb4e431e472b36",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_30dcb59eebdb4e431e472b36",
"reactionHash": "deeea7939543dbbb4eeb4e653e26b59c2ed2bdb732cdea689a5f583e89eb5b7c"
},
"children": [
{
"id": "11822",
"routeId": "sa_f0f65087e9d60db9e7dcf718",
"moleculeId": "sa_1312c1e445d2e1e17fa5c530",
"parentId": "11821",
"isLeaf": true,
"molecule": {
"id": "sa_1312c1e445d2e1e17fa5c530",
"inchikey": "ZIXJTKKMAJYENT-UHFFFAOYSA-N",
"smiles": "OC(c1cnccc1-c1ccc(Cl)cc1F)C1CC1"
},
"smiles": "OC(c1cnccc1-c1ccc(Cl)cc1F)C1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11823",
"routeId": "sa_f0f65087e9d60db9e7dcf718",
"moleculeId": "sa_00d62ee57f67bc74c8d8b643",
"parentId": "11820",
"isLeaf": false,
"molecule": {
"id": "sa_00d62ee57f67bc74c8d8b643",
"inchikey": "LQTMEOSBXTVYRM-VIFPVBQESA-N",
"smiles": "CC(C)C[C@@H](CO)NC(=O)OC(C)(C)C"
},
"smiles": "CC(C)C[C@@H](CO)NC(=O)OC(C)(C)C",
"reactionStepId": "sa_1a8b85447d7309b690d93406",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_1a8b85447d7309b690d93406",
"reactionHash": "c49f906da23949347492fc07cc9a1ec9a36e9a566aaf3aaaec900c0c695b2f6c"
},
"children": [
{
"id": "11824",
"routeId": "sa_f0f65087e9d60db9e7dcf718",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "11823",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11825",
"routeId": "sa_f0f65087e9d60db9e7dcf718",
"moleculeId": "sa_4b135ad16ab0e4beb1611812",
"parentId": "11823",
"isLeaf": true,
"molecule": {
"id": "sa_4b135ad16ab0e4beb1611812",
"inchikey": "VPSSPAXIFBTOHY-LURJTMIESA-N",
"smiles": "CC(C)C[C@H](N)CO"
},
"smiles": "CC(C)C[C@H](N)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}