Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CN1CCc2[nH]c(=O)ccc2C1)N1CCN(C2CCC2)CC1
InChiKey
QFTOQNPUUYXBEF-UHFFFAOYSA-N
Route Signature
fe4221888c6a382232a69aed25c933534aa50b976e207f84edda5cc935b324bb
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9ca956e808d2366534159f88",
"signature": "fe4221888c6a382232a69aed25c933534aa50b976e207f84edda5cc935b324bb",
"contentHash": "405b51aa95bb1b6d3c7a4c614ce91d98a112689fa9ccc7da65e513c68a95a1c8",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_864f6b930989692fbbcba492",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08462",
"moleculeId": "sa_be12badd21cf930c349921de",
"smiles": "O=C(CN1CCc2[nH]c(=O)ccc2C1)N1CCN(C2CCC2)CC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_be12badd21cf930c349921de",
"inchikey": "QFTOQNPUUYXBEF-UHFFFAOYSA-N",
"smiles": "O=C(CN1CCc2[nH]c(=O)ccc2C1)N1CCN(C2CCC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16422",
"routeId": "sa_9ca956e808d2366534159f88",
"moleculeId": "sa_be12badd21cf930c349921de",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_be12badd21cf930c349921de",
"inchikey": "QFTOQNPUUYXBEF-UHFFFAOYSA-N",
"smiles": "O=C(CN1CCc2[nH]c(=O)ccc2C1)N1CCN(C2CCC2)CC1"
},
"smiles": "O=C(CN1CCc2[nH]c(=O)ccc2C1)N1CCN(C2CCC2)CC1",
"reactionStepId": "sa_9533617c8371cb4fdc0169b2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110082130A1;0317;1037065\",\"rsmi\":\"Cl[CH2:10][C:11](=[O:12])[N:13]1[CH2:14][CH2:15][N:16]([CH:17]2[CH2:18][CH2:19][CH2:20]2)[CH2:21][CH2:22]1.[O:1]=[c:2]1[cH:3][cH:4][c:5]2[c:6]([nH:24]1)[CH2:7][CH2:8][NH:9][CH2:23]2>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[c:2]1[cH:3][cH:4][c:5]2[c:6]([nH:24]1)[CH2:7][CH2:8][N:9]([CH2:10][C:11](=[O:12])[N:13]1[CH2:14][CH2:15][N:16]([CH:17]3[CH2:18][CH2:19][CH2:20]3)[CH2:21][CH2:22]1)[CH2:23]2\"},\"mapped_reaction_smiles\":\"Cl[CH2:10][C:11](=[O:12])[N:13]1[CH2:14][CH2:15][N:16]([CH:17]2[CH2:18][CH2:19][CH2:20]2)[CH2:21][CH2:22]1.[O:1]=[c:2]1[cH:3][cH:4][c:5]2[c:6]([nH:24]1)[CH2:7][CH2:8][NH:9][CH2:23]2>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[c:2]1[cH:3][cH:4][c:5]2[c:6]([nH:24]1)[CH2:7][CH2:8][N:9]([CH2:10][C:11](=[O:12])[N:13]1[CH2:14][CH2:15][N:16]([CH:17]3[CH2:18][CH2:19][CH2:20]3)[CH2:21][CH2:22]1)[CH2:23]2\"}",
"reactionStep": {
"id": "sa_9533617c8371cb4fdc0169b2",
"reactionHash": "84b876a28c039225b8dc7e1eb89c2595d14cb62010cd5c982114e4ce04db1c25"
},
"children": [
{
"id": "16423",
"routeId": "sa_9ca956e808d2366534159f88",
"moleculeId": "sa_7a3481506eb03c08011c61bf",
"parentId": "16422",
"isLeaf": false,
"molecule": {
"id": "sa_7a3481506eb03c08011c61bf",
"inchikey": "IHZFJXIJFVSHDN-UHFFFAOYSA-N",
"smiles": "O=C(CCl)N1CCN(C2CCC2)CC1"
},
"smiles": "O=C(CCl)N1CCN(C2CCC2)CC1",
"reactionStepId": "sa_0c57685e13182bd852cf9208",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110082130A1;0238;1037043\",\"rsmi\":\"Br[C:2](=[O:1])[CH2:3][Cl:4].[NH:5]1[CH2:6][CH2:7][N:8]([CH:9]2[CH2:10][CH2:11][CH2:12]2)[CH2:13][CH2:14]1>ClCCl.O.O=C(O)O.[Na+]>[O:1]=[C:2]([CH2:3][Cl:4])[N:5]1[CH2:6][CH2:7][N:8]([CH:9]2[CH2:10][CH2:11][CH2:12]2)[CH2:13][CH2:14]1\"},\"mapped_reaction_smiles\":\"Br[C:2](=[O:1])[CH2:3][Cl:4].[NH:5]1[CH2:6][CH2:7][N:8]([CH:9]2[CH2:10][CH2:11][CH2:12]2)[CH2:13][CH2:14]1>ClCCl.O.O=C(O)O.[Na+]>[O:1]=[C:2]([CH2:3][Cl:4])[N:5]1[CH2:6][CH2:7][N:8]([CH:9]2[CH2:10][CH2:11][CH2:12]2)[CH2:13][CH2:14]1\"}",
"reactionStep": {
"id": "sa_0c57685e13182bd852cf9208",
"reactionHash": "3822644f6d3cfee1e83db01c3030e66b633c98d01ba5918361a1824e038da6ec"
},
"children": [
{
"id": "16424",
"routeId": "sa_9ca956e808d2366534159f88",
"moleculeId": "sa_31f949fc5954c0fc3712fcc0",
"parentId": "16423",
"isLeaf": true,
"molecule": {
"id": "sa_31f949fc5954c0fc3712fcc0",
"inchikey": "LKRZCUQFUCYWLZ-UHFFFAOYSA-N",
"smiles": "O=C(Br)CCl"
},
"smiles": "O=C(Br)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16425",
"routeId": "sa_9ca956e808d2366534159f88",
"moleculeId": "sa_8239112b25b42dce9d5d1c98",
"parentId": "16423",
"isLeaf": true,
"molecule": {
"id": "sa_8239112b25b42dce9d5d1c98",
"inchikey": "WJJKCJYVIICABH-UHFFFAOYSA-N",
"smiles": "C1CC(N2CCNCC2)C1"
},
"smiles": "C1CC(N2CCNCC2)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16426",
"routeId": "sa_9ca956e808d2366534159f88",
"moleculeId": "sa_5776d2c74a1d1b01f822570c",
"parentId": "16422",
"isLeaf": true,
"molecule": {
"id": "sa_5776d2c74a1d1b01f822570c",
"inchikey": "JCJJNHQIUYSATB-UHFFFAOYSA-N",
"smiles": "O=c1ccc2c([nH]1)CCNC2"
},
"smiles": "O=c1ccc2c([nH]1)CCNC2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}