Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCCN(C[C@H](O)CCl)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChiKey
VQZIXBNURBYJKB-RTWAWAEBSA-N
Route Content Hash
c9d0e236391ce3c7afd5f5a4f983a4ddd16d31c481bd58482c4bf623f2f7f8bf
Route Signature
095b7a22d1b470bd4ed2ff4d09fd7aba4a39b2e56d1969756b3ea17b751fdbb0
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzp8006q19ddu4y32a75",
"signature": "095b7a22d1b470bd4ed2ff4d09fd7aba4a39b2e56d1969756b3ea17b751fdbb0",
"contentHash": "c9d0e236391ce3c7afd5f5a4f983a4ddd16d31c481bd58482c4bf623f2f7f8bf",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpq0043a8ddp4lbyv4z",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05131",
"moleculeId": "mdti9jhrkud19scv6cjvzt0h",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mdti9jhrkud19scv6cjvzt0h",
"inchikey": "VQZIXBNURBYJKB-RTWAWAEBSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCN(C[C@H](O)CCl)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzp9006r19ddw7gbpn6p",
"routeId": "cmisbzzp8006q19ddu4y32a75",
"moleculeId": "mdti9jhrkud19scv6cjvzt0h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06248866B1;;515625\",\"rsmi\":\"Cl[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH:14][CH2:15][C@H:16]([OH:17])[CH2:18][Cl:19])[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36]>CCN(CC)CC.ClC(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][N:14]([CH2:15][C@H:16]([OH:17])[CH2:18][Cl:19])[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36]\"}",
"molecule": {
"id": "mdti9jhrkud19scv6cjvzt0h",
"inchikey": "VQZIXBNURBYJKB-RTWAWAEBSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCN(C[C@H](O)CCl)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzzp9006s19ddlwhwmubs",
"routeId": "cmisbzzp8006q19ddu4y32a75",
"moleculeId": "w1a9sdg421vkel6hhmjy8pfh",
"parentId": "cmisbzzp9006r19ddw7gbpn6p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06248866B1;;515624\",\"rsmi\":\"[CH2:15]1[C@@H:16]([CH2:18][Cl:19])[O:17]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH2:14])[C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]>Cl.ClC(Cl)Cl.O.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH:14][CH2:15][C@H:16]([OH:17])[CH2:18][Cl:19])[C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"}",
"molecule": {
"id": "w1a9sdg421vkel6hhmjy8pfh",
"inchikey": "OOAJWSOWKZBOKY-KGLIPLIRSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCNC[C@H](O)CCl)C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzzp9006u19ddroy2qiph",
"routeId": "cmisbzzp8006q19ddu4y32a75",
"moleculeId": "qjepnge3xrpf3y6lzcvjcs4w",
"parentId": "cmisbzzp9006s19ddlwhwmubs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qjepnge3xrpf3y6lzcvjcs4w",
"inchikey": "LVUBESNUUMLEHL-NSHDSACASA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisbzzp9006v19dd5fn4v4ih",
"routeId": "cmisbzzp8006q19ddu4y32a75",
"moleculeId": "fmryzppe9cak2elhu9j9vqw9",
"parentId": "cmisbzzp9006s19ddlwhwmubs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fmryzppe9cak2elhu9j9vqw9",
"inchikey": "BRLQWZUYTZBJKN-GSVOUGTGSA-N",
"smiles": "ClC[C@@H]1CO1"
},
"children": []
}
]
},
{
"id": "cmisbzzp9006t19dd6guj2vvl",
"routeId": "cmisbzzp8006q19ddu4y32a75",
"moleculeId": "ajpye5etjcbvu8nzkwwrcytx",
"parentId": "cmisbzzp9006r19ddw7gbpn6p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ajpye5etjcbvu8nzkwwrcytx",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"children": []
}
]
}
}