Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C
InChiKey
MKNNDKWVVPFOTK-UHFFFAOYSA-N
Route Signature
4ecb2796bfe1f27a06b234e4214cf7eb834fded08db2435d76ff1275f4298a3b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6f3f4c1bdb8a944a0865d9b3",
"signature": "4ecb2796bfe1f27a06b234e4214cf7eb834fded08db2435d76ff1275f4298a3b",
"contentHash": "356f3ec4bd9969b334020737d175350aec9e9f09e5342f208ce01f1b18465c41",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_bbc1574cb075a47aef613086",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05765",
"moleculeId": "sa_39db9779440560be6d704e44",
"smiles": "CCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_39db9779440560be6d704e44",
"inchikey": "MKNNDKWVVPFOTK-UHFFFAOYSA-N",
"smiles": "CCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7779",
"routeId": "sa_6f3f4c1bdb8a944a0865d9b3",
"moleculeId": "sa_39db9779440560be6d704e44",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_39db9779440560be6d704e44",
"inchikey": "MKNNDKWVVPFOTK-UHFFFAOYSA-N",
"smiles": "CCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C"
},
"smiles": "CCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C",
"reactionStepId": "sa_d0d50d2980e59880a8951d96",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100173944A1;0141;910640\",\"rsmi\":\"CC(=O)O[CH2:10][c:9]1[c:7]([CH3:8])[c:6]([O:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:23][cH:22][n:21]1.[SH:11][c:12]1[n:13][c:14]2[c:15]([cH:16][cH:17][cH:18][cH:19]2)[nH:20]1>CO.CO.ClC(Cl)Cl.O=S(Cl)Cl.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:8])[c:9]([CH2:10][S:11][c:12]2[n:13][c:14]3[c:15]([cH:16][cH:17][cH:18][cH:19]3)[nH:20]2)[n:21][cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"CC(=O)O[CH2:10][c:9]1[c:7]([CH3:8])[c:6]([O:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:23][cH:22][n:21]1.[SH:11][c:12]1[n:13][c:14]2[c:15]([cH:16][cH:17][cH:18][cH:19]2)[nH:20]1>CO.CO.ClC(Cl)Cl.O=S(Cl)Cl.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:8])[c:9]([CH2:10][S:11][c:12]2[n:13][c:14]3[c:15]([cH:16][cH:17][cH:18][cH:19]3)[nH:20]2)[n:21][cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_d0d50d2980e59880a8951d96",
"reactionHash": "c7d8f0f3dc0a1c462574e87d996afc8d11734d7e3db031a1aab7539c597bca3f"
},
"children": [
{
"id": "7780",
"routeId": "sa_6f3f4c1bdb8a944a0865d9b3",
"moleculeId": "sa_8f45c93017d5ca1677240786",
"parentId": "7779",
"isLeaf": false,
"molecule": {
"id": "sa_8f45c93017d5ca1677240786",
"inchikey": "SOXJHWNDCCZTMO-UHFFFAOYSA-N",
"smiles": "CCCCOc1ccnc(COC(C)=O)c1C"
},
"smiles": "CCCCOc1ccnc(COC(C)=O)c1C",
"reactionStepId": "sa_d6fa49573dd058688d12c0ff",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100173944A1;0108;910615\",\"rsmi\":\"CC(=O)[O:11][C:12]([CH3:13])=[O:14].[O-][n+:15]1[c:9]([CH3:10])[c:7]([CH3:8])[c:6]([O:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:17][cH:16]1>>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:8])[c:9]([CH2:10][O:11][C:12]([CH3:13])=[O:14])[n:15][cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"CC(=O)[O:11][C:12]([CH3:13])=[O:14].[O-][n+:15]1[c:9]([CH3:10])[c:7]([CH3:8])[c:6]([O:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:17][cH:16]1>>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:8])[c:9]([CH2:10][O:11][C:12]([CH3:13])=[O:14])[n:15][cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_d6fa49573dd058688d12c0ff",
"reactionHash": "1b1264b9cda6cb0bfce763ad9dd84090e560423319b84f88b6f8cace853c5939"
},
"children": [
{
"id": "7781",
"routeId": "sa_6f3f4c1bdb8a944a0865d9b3",
"moleculeId": "sa_03e7bad4c9470aef221c1e1f",
"parentId": "7780",
"isLeaf": false,
"molecule": {
"id": "sa_03e7bad4c9470aef221c1e1f",
"inchikey": "PSKLYOBGCSOOEW-UHFFFAOYSA-N",
"smiles": "CCCCOc1cc[n+]([O-])c(C)c1C"
},
"smiles": "CCCCOc1cc[n+]([O-])c(C)c1C",
"reactionStepId": "sa_3fc7406febf4545ac7ebad09",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100173944A1;0107;910614\",\"rsmi\":\"Cl[c:6]1[c:7]([CH3:8])[c:9]([CH3:10])[n+:11]([O-:12])[cH:13][cH:14]1.[CH3:1][CH2:2][CH2:3][CH2:4][OH:5]>CS(C)=O.O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:8])[c:9]([CH3:10])[n+:11]([O-:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"Cl[c:6]1[c:7]([CH3:8])[c:9]([CH3:10])[n+:11]([O-:12])[cH:13][cH:14]1.[CH3:1][CH2:2][CH2:3][CH2:4][OH:5]>CS(C)=O.O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:8])[c:9]([CH3:10])[n+:11]([O-:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_3fc7406febf4545ac7ebad09",
"reactionHash": "3f216879ae77b8a4194539258873719d687340a088343ef2a6e2d9ef2a874d89"
},
"children": [
{
"id": "7782",
"routeId": "sa_6f3f4c1bdb8a944a0865d9b3",
"moleculeId": "sa_679b1929568d48c6026b374a",
"parentId": "7781",
"isLeaf": true,
"molecule": {
"id": "sa_679b1929568d48c6026b374a",
"inchikey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N",
"smiles": "CCCCO"
},
"smiles": "CCCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7783",
"routeId": "sa_6f3f4c1bdb8a944a0865d9b3",
"moleculeId": "sa_860f13ac38cab3f44cd3d70e",
"parentId": "7781",
"isLeaf": true,
"molecule": {
"id": "sa_860f13ac38cab3f44cd3d70e",
"inchikey": "MCUYHRNUDDANSO-UHFFFAOYSA-N",
"smiles": "Cc1c(Cl)cc[n+]([O-])c1C"
},
"smiles": "Cc1c(Cl)cc[n+]([O-])c1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7784",
"routeId": "sa_6f3f4c1bdb8a944a0865d9b3",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "7780",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7785",
"routeId": "sa_6f3f4c1bdb8a944a0865d9b3",
"moleculeId": "sa_40b64d20223d1358efada2f7",
"parentId": "7779",
"isLeaf": true,
"molecule": {
"id": "sa_40b64d20223d1358efada2f7",
"inchikey": "YHMYGUUIMTVXNW-UHFFFAOYSA-N",
"smiles": "Sc1nc2ccccc2[nH]1"
},
"smiles": "Sc1nc2ccccc2[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}