Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)Cc1ccccc1
InChiKey
MTJRNUVPDQYKKF-UHFFFAOYSA-N
Route Signature
44ea66b379b8cc6f18c61b93e20841623ff4b2616a79ec1b34e9316ccab4854d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_fc47d9c16d5a88cdaa72ffde",
"signature": "44ea66b379b8cc6f18c61b93e20841623ff4b2616a79ec1b34e9316ccab4854d",
"contentHash": "b41142a4b7b931723f8fcc5ae77aa02af776a7b3a64fe707f24c70ccf0aa16ba",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_a8cd4f36326b2d7c0d55786f",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06194",
"moleculeId": "sa_a0488d1c42a18bd226ed5860",
"smiles": "CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)Cc1ccccc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a0488d1c42a18bd226ed5860",
"inchikey": "MTJRNUVPDQYKKF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)Cc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15874",
"routeId": "sa_fc47d9c16d5a88cdaa72ffde",
"moleculeId": "sa_a0488d1c42a18bd226ed5860",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a0488d1c42a18bd226ed5860",
"inchikey": "MTJRNUVPDQYKKF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)Cc1ccccc1"
},
"smiles": "CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)Cc1ccccc1",
"reactionStepId": "sa_f6bfd30b8f19a6eaad0abdaf",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130065900A1;0510;1344581\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][c:11]([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:17][cH:16]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([NH2:15])[cH:16][cH:17]1)[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][c:11]([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:17][cH:16]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([NH2:15])[cH:16][cH:17]1)[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_f6bfd30b8f19a6eaad0abdaf",
"reactionHash": "40ab8b97b4e1b059b8a6b177189d622fe64cd8b2b54cb607f3f57097391d59ce"
},
"children": [
{
"id": "15875",
"routeId": "sa_fc47d9c16d5a88cdaa72ffde",
"moleculeId": "sa_8e97c8eeb2adbc50b4f323b3",
"parentId": "15874",
"isLeaf": false,
"molecule": {
"id": "sa_8e97c8eeb2adbc50b4f323b3",
"inchikey": "WTUNHNQSNLASEF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1"
},
"smiles": "CC(C)(C)OC(=O)N(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1",
"reactionStepId": "sa_e92144a2bccbe57492a02a42",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130065900A1;0509;1344580\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].O=[CH:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[NH2:8][CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1>CC(=O)N(C)C.CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1)[CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].O=[CH:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[NH2:8][CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1>CC(=O)N(C)C.CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1)[CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_e92144a2bccbe57492a02a42",
"reactionHash": "89f3245d6b788f50926f7ab6ce66ccbfd05e26c4bb7d3c23c9241df4175dfd2b"
},
"children": [
{
"id": "15876",
"routeId": "sa_fc47d9c16d5a88cdaa72ffde",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "15875",
"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": "15877",
"routeId": "sa_fc47d9c16d5a88cdaa72ffde",
"moleculeId": "sa_f9afb938d365c9be0263c245",
"parentId": "15875",
"isLeaf": true,
"molecule": {
"id": "sa_f9afb938d365c9be0263c245",
"inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1"
},
"smiles": "O=Cc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15878",
"routeId": "sa_fc47d9c16d5a88cdaa72ffde",
"moleculeId": "sa_e215f4a32d83ae6b03f80d33",
"parentId": "15875",
"isLeaf": true,
"molecule": {
"id": "sa_e215f4a32d83ae6b03f80d33",
"inchikey": "IOXOZOPLBFXYLM-UHFFFAOYSA-N",
"smiles": "NCCc1ccc([N+](=O)[O-])cc1"
},
"smiles": "NCCc1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}