Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CN(C)C)c(O)c3)nc(=O)c1-2
InChiKey
HBPNCNGQIJRSFS-UHFFFAOYSA-N
Route Signature
6ef232186af494fb9ac999d9c8bd549c6b395e09d218736e7a22781b256daead
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_580f3528760edf7d2562e09f",
"signature": "6ef232186af494fb9ac999d9c8bd549c6b395e09d218736e7a22781b256daead",
"contentHash": "245684c4c77c6e762e63a4b7c9cd2a98be6e4922cdd0cccd0eaf23db7ee19bb8",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_4b13876468fc168975c4db02",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04139",
"moleculeId": "sa_187c141c007e45c37dc7cae5",
"smiles": "CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CN(C)C)c(O)c3)nc(=O)c1-2",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_187c141c007e45c37dc7cae5",
"inchikey": "HBPNCNGQIJRSFS-UHFFFAOYSA-N",
"smiles": "CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CN(C)C)c(O)c3)nc(=O)c1-2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15373",
"routeId": "sa_580f3528760edf7d2562e09f",
"moleculeId": "sa_187c141c007e45c37dc7cae5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_187c141c007e45c37dc7cae5",
"inchikey": "HBPNCNGQIJRSFS-UHFFFAOYSA-N",
"smiles": "CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CN(C)C)c(O)c3)nc(=O)c1-2"
},
"smiles": "CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CN(C)C)c(O)c3)nc(=O)c1-2",
"reactionStepId": "sa_6f47980c67ff93f134f0787e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020013328A1;0271;12214\",\"rsmi\":\"O=[CH2:16].[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]2[c:6](=[O:7])[n:8][c:9]([CH2:10][c:11]3[cH:12][c:13]([OH:14])[cH:15][cH:20][cH:21]3)[n:22][c:23]-2[n:24](-[c:25]2[c:26]([Cl:27])[cH:28][c:29]([Cl:30])[cH:31][c:32]2[Cl:33])[nH:34]1.[NH:17]([CH3:18])[CH3:19]>CC(=O)O.O>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]2[c:6](=[O:7])[n:8][c:9]([CH2:10][c:11]3[cH:12][c:13]([OH:14])[c:15]([CH2:16][N:17]([CH3:18])[CH3:19])[cH:20][cH:21]3)[n:22][c:23]-2[n:24](-[c:25]2[c:26]([Cl:27])[cH:28][c:29]([Cl:30])[cH:31][c:32]2[Cl:33])[nH:34]1\"},\"mapped_reaction_smiles\":\"O=[CH2:16].[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]2[c:6](=[O:7])[n:8][c:9]([CH2:10][c:11]3[cH:12][c:13]([OH:14])[cH:15][cH:20][cH:21]3)[n:22][c:23]-2[n:24](-[c:25]2[c:26]([Cl:27])[cH:28][c:29]([Cl:30])[cH:31][c:32]2[Cl:33])[nH:34]1.[NH:17]([CH3:18])[CH3:19]>CC(=O)O.O>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]2[c:6](=[O:7])[n:8][c:9]([CH2:10][c:11]3[cH:12][c:13]([OH:14])[c:15]([CH2:16][N:17]([CH3:18])[CH3:19])[cH:20][cH:21]3)[n:22][c:23]-2[n:24](-[c:25]2[c:26]([Cl:27])[cH:28][c:29]([Cl:30])[cH:31][c:32]2[Cl:33])[nH:34]1\"}",
"reactionStep": {
"id": "sa_6f47980c67ff93f134f0787e",
"reactionHash": "75a4492da2570da5c5c94bbbb14b1a8609ab91de84e217312b162cbeab6a6397"
},
"children": [
{
"id": "15374",
"routeId": "sa_580f3528760edf7d2562e09f",
"moleculeId": "sa_90bb42c1ca065b0ef40e5a13",
"parentId": "15373",
"isLeaf": false,
"molecule": {
"id": "sa_90bb42c1ca065b0ef40e5a13",
"inchikey": "ILKCNXRMDJNGJF-UHFFFAOYSA-N",
"smiles": "CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(O)c3)nc(=O)c1-2"
},
"smiles": "CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(O)c3)nc(=O)c1-2",
"reactionStepId": "sa_800b5272fcf0e66b649af9f8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020013328A1;0257;12204\",\"rsmi\":\"C[O:14][c:13]1[cH:12][c:11]([CH2:10][c:9]2[n:8][c:6](=[O:7])[c:5]3[c:4]([CH:2]([CH3:1])[CH3:3])[nH:30][n:20](-[c:21]4[c:22]([Cl:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]4[Cl:29])[c:19]-3[n:18]2)[cH:17][cH:16][cH:15]1>BrB(Br)Br.ClCCl>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]2[c:6](=[O:7])[n:8][c:9]([CH2:10][c:11]3[cH:12][c:13]([OH:14])[cH:15][cH:16][cH:17]3)[n:18][c:19]-2[n:20](-[c:21]2[c:22]([Cl:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]2[Cl:29])[nH:30]1\"},\"mapped_reaction_smiles\":\"C[O:14][c:13]1[cH:12][c:11]([CH2:10][c:9]2[n:8][c:6](=[O:7])[c:5]3[c:4]([CH:2]([CH3:1])[CH3:3])[nH:30][n:20](-[c:21]4[c:22]([Cl:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]4[Cl:29])[c:19]-3[n:18]2)[cH:17][cH:16][cH:15]1>BrB(Br)Br.ClCCl>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]2[c:6](=[O:7])[n:8][c:9]([CH2:10][c:11]3[cH:12][c:13]([OH:14])[cH:15][cH:16][cH:17]3)[n:18][c:19]-2[n:20](-[c:21]2[c:22]([Cl:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]2[Cl:29])[nH:30]1\"}",
"reactionStep": {
"id": "sa_800b5272fcf0e66b649af9f8",
"reactionHash": "41b487f8d257fbeea02b7c43935fcb9d9cd2103db73670ecda28270373a4abed"
},
"children": [
{
"id": "15375",
"routeId": "sa_580f3528760edf7d2562e09f",
"moleculeId": "sa_0c74c20fc0b3dad6d6d48f4a",
"parentId": "15374",
"isLeaf": true,
"molecule": {
"id": "sa_0c74c20fc0b3dad6d6d48f4a",
"inchikey": "DANQIMCGSOADFO-UHFFFAOYSA-N",
"smiles": "COc1cccc(Cc2nc3n(-c4c(Cl)cc(Cl)cc4Cl)[nH]c(C(C)C)c-3c(=O)n2)c1"
},
"smiles": "COc1cccc(Cc2nc3n(-c4c(Cl)cc(Cl)cc4Cl)[nH]c(C(C)C)c-3c(=O)n2)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15376",
"routeId": "sa_580f3528760edf7d2562e09f",
"moleculeId": "sa_e2676e5c7c9d7a020ed1780e",
"parentId": "15373",
"isLeaf": true,
"molecule": {
"id": "sa_e2676e5c7c9d7a020ed1780e",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"smiles": "CNC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15377",
"routeId": "sa_580f3528760edf7d2562e09f",
"moleculeId": "sa_fa48b0311f9ecb906b2132fe",
"parentId": "15373",
"isLeaf": true,
"molecule": {
"id": "sa_fa48b0311f9ecb906b2132fe",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"smiles": "C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}