Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCCCN(Cc1ccccc1)c1ccc(Br)cn1
InChiKey
BZLBQHIXQZIFJP-UHFFFAOYSA-N
Route Signature
5b713534bc42055f02908747cf74f18f54046d9a2293652e14accd776caa60a5
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d9ca89ccae72955c90c31c8d",
"signature": "5b713534bc42055f02908747cf74f18f54046d9a2293652e14accd776caa60a5",
"contentHash": "b8920537fd30c0b93b8a105e407d7267654584d6a867184e6a9c6585c1c2bcba",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_cd6376a82232adbb4e0899c3",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07929",
"moleculeId": "sa_55de837a516d63e9157a0b13",
"smiles": "NCCCN(Cc1ccccc1)c1ccc(Br)cn1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_55de837a516d63e9157a0b13",
"inchikey": "BZLBQHIXQZIFJP-UHFFFAOYSA-N",
"smiles": "NCCCN(Cc1ccccc1)c1ccc(Br)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8475",
"routeId": "sa_d9ca89ccae72955c90c31c8d",
"moleculeId": "sa_55de837a516d63e9157a0b13",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_55de837a516d63e9157a0b13",
"inchikey": "BZLBQHIXQZIFJP-UHFFFAOYSA-N",
"smiles": "NCCCN(Cc1ccccc1)c1ccc(Br)cn1"
},
"smiles": "NCCCN(Cc1ccccc1)c1ccc(Br)cn1",
"reactionStepId": "sa_a2aa05b7e0be74c1ba5e98ac",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04547506;;137748\",\"rsmi\":\"Br[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[NH2:1][CH2:2][CH2:3][CH2:4][NH:5][c:13]1[n:14][cH:15][c:16]([Br:17])[cH:18][cH:19]1>CS(C)=O.O.[HH].[H][H].[Na+]>[NH2:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[c:13]1[n:14][cH:15][c:16]([Br:17])[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[NH2:1][CH2:2][CH2:3][CH2:4][NH:5][c:13]1[n:14][cH:15][c:16]([Br:17])[cH:18][cH:19]1>CS(C)=O.O.[HH].[H][H].[Na+]>[NH2:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[c:13]1[n:14][cH:15][c:16]([Br:17])[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_a2aa05b7e0be74c1ba5e98ac",
"reactionHash": "6ca2be4c932987fa2721e94806151f697c6f327e8f70d96a44c63d7505d06191"
},
"children": [
{
"id": "8476",
"routeId": "sa_d9ca89ccae72955c90c31c8d",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "8475",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8477",
"routeId": "sa_d9ca89ccae72955c90c31c8d",
"moleculeId": "sa_6959e5dac6a90219a6b74ed7",
"parentId": "8475",
"isLeaf": false,
"molecule": {
"id": "sa_6959e5dac6a90219a6b74ed7",
"inchikey": "CJPNRBHTHRCYQX-UHFFFAOYSA-N",
"smiles": "NCCCN=c1ccc(Br)c[nH]1"
},
"smiles": "NCCCNc1ccc(Br)cn1",
"reactionStepId": "sa_73b46d4f15ede34745e3c202",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04547506;;137747\",\"rsmi\":\"Br[c:6]1[n:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1.[NH2:1][CH2:2][CH2:3][CH2:4][NH2:5]>Cl.O.c1ccncc1>[NH2:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"Br[c:6]1[n:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1.[NH2:1][CH2:2][CH2:3][CH2:4][NH2:5]>Cl.O.c1ccncc1>[NH2:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_73b46d4f15ede34745e3c202",
"reactionHash": "b30a548b07e8ef6bcb2963980819d75ad6239daef9e2beedadcbb47cff3120cf"
},
"children": [
{
"id": "8478",
"routeId": "sa_d9ca89ccae72955c90c31c8d",
"moleculeId": "sa_5c0e6bcb8a393fbe388abff8",
"parentId": "8477",
"isLeaf": true,
"molecule": {
"id": "sa_5c0e6bcb8a393fbe388abff8",
"inchikey": "XFNJVJPLKCPIBV-UHFFFAOYSA-N",
"smiles": "NCCCN"
},
"smiles": "NCCCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8479",
"routeId": "sa_d9ca89ccae72955c90c31c8d",
"moleculeId": "sa_d049046a017f032e20d71686",
"parentId": "8477",
"isLeaf": true,
"molecule": {
"id": "sa_d049046a017f032e20d71686",
"inchikey": "ZHXUWDPHUQHFOV-UHFFFAOYSA-N",
"smiles": "Brc1ccc(Br)nc1"
},
"smiles": "Brc1ccc(Br)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}