Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2c(Br)csc2c1=O
InChiKey
LCSKRZOPEQZNPB-UHFFFAOYSA-N
Route Signature
06aaaa9cadd73072af1ab90b0ff1ee5eedb18b3b3cdc811a173c24ffcedb95cd
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ce1885470795367b02e7d02b",
"signature": "06aaaa9cadd73072af1ab90b0ff1ee5eedb18b3b3cdc811a173c24ffcedb95cd",
"contentHash": "fa08a85726ddc1a145b8af430ebd6463a5425bb023bc26f7fb826fd5a5c21cdc",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_e066daff309fec6246b3b317",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-03462",
"moleculeId": "sa_e35cb7c664fa47836a96ec18",
"smiles": "Cn1cnc2c(Br)csc2c1=O",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e35cb7c664fa47836a96ec18",
"inchikey": "LCSKRZOPEQZNPB-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Br)csc2c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "6873",
"routeId": "sa_ce1885470795367b02e7d02b",
"moleculeId": "sa_e35cb7c664fa47836a96ec18",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e35cb7c664fa47836a96ec18",
"inchikey": "LCSKRZOPEQZNPB-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Br)csc2c1=O"
},
"smiles": "Cn1cnc2c(Br)csc2c1=O",
"reactionStepId": "sa_67d3b57d107d765cde43a662",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140171422A1;0213;1539784\",\"rsmi\":\"CO[CH:3](OC)OC.[CH3:1][NH:2][C:11]([c:6]1[c:5]([NH2:4])[c:9]([Br:10])[cH:8][s:7]1)=[O:12]>C1COCCO1.CN1CCCC1=O.Cl>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]([s:7][cH:8][c:9]2[Br:10])[c:11]1=[O:12]\"},\"mapped_reaction_smiles\":\"CO[CH:3](OC)OC.[CH3:1][NH:2][C:11]([c:6]1[c:5]([NH2:4])[c:9]([Br:10])[cH:8][s:7]1)=[O:12]>C1COCCO1.CN1CCCC1=O.Cl>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]([s:7][cH:8][c:9]2[Br:10])[c:11]1=[O:12]\"}",
"reactionStep": {
"id": "sa_67d3b57d107d765cde43a662",
"reactionHash": "34a3bee32889a2351b6d29100ebe4c22570e0497600bb0ea0fa145a1d6bab6e1"
},
"children": [
{
"id": "6874",
"routeId": "sa_ce1885470795367b02e7d02b",
"moleculeId": "sa_c9fbce0da7a922c8ea07398a",
"parentId": "6873",
"isLeaf": true,
"molecule": {
"id": "sa_c9fbce0da7a922c8ea07398a",
"inchikey": "PYOKUURKVVELLB-UHFFFAOYSA-N",
"smiles": "COC(OC)OC"
},
"smiles": "COC(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6875",
"routeId": "sa_ce1885470795367b02e7d02b",
"moleculeId": "sa_1b70424e8c2abb9e4c455bc9",
"parentId": "6873",
"isLeaf": false,
"molecule": {
"id": "sa_1b70424e8c2abb9e4c455bc9",
"inchikey": "QIHIEHQCWGPHGN-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1scc(Br)c1N"
},
"smiles": "CNC(=O)c1scc(Br)c1N",
"reactionStepId": "sa_7fe0ea5dadcbeead36a69319",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140171422A1;0212;1539783\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]([Br:9])[cH:10][s:11]1.[CH3:1][NH2:2]>C1CCOC1.C1CCOC1.O=C(n1ccnc1)n1ccnc1>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]([Br:9])[cH:10][s:11]1\"},\"mapped_reaction_smiles\":\"O[C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]([Br:9])[cH:10][s:11]1.[CH3:1][NH2:2]>C1CCOC1.C1CCOC1.O=C(n1ccnc1)n1ccnc1>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]([Br:9])[cH:10][s:11]1\"}",
"reactionStep": {
"id": "sa_7fe0ea5dadcbeead36a69319",
"reactionHash": "7cacee1d3f1555f697473450935e47693d2265cf54dd74f17c11ee0e436a5100"
},
"children": [
{
"id": "6876",
"routeId": "sa_ce1885470795367b02e7d02b",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "6875",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6877",
"routeId": "sa_ce1885470795367b02e7d02b",
"moleculeId": "sa_d917a0875ee27c75bf628dcc",
"parentId": "6875",
"isLeaf": false,
"molecule": {
"id": "sa_d917a0875ee27c75bf628dcc",
"inchikey": "NKHTXVSQLUINPY-UHFFFAOYSA-N",
"smiles": "Nc1c(Br)csc1C(=O)O"
},
"smiles": "Nc1c(Br)csc1C(=O)O",
"reactionStepId": "sa_20fa593925e00293a310b0de",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140171422A1;0211;1539782\",\"rsmi\":\"C[O:6][C:4]([c:3]1[c:2]([NH2:1])[c:9]([Br:10])[cH:8][s:7]1)=[O:5]>CO.Cl.[Na+].O>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[s:7][cH:8][c:9]1[Br:10]\"},\"mapped_reaction_smiles\":\"C[O:6][C:4]([c:3]1[c:2]([NH2:1])[c:9]([Br:10])[cH:8][s:7]1)=[O:5]>CO.Cl.[Na+].O>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[s:7][cH:8][c:9]1[Br:10]\"}",
"reactionStep": {
"id": "sa_20fa593925e00293a310b0de",
"reactionHash": "0e8955bb96bdddf97668d5c64412339702400024279c913ba366c952c0842a40"
},
"children": [
{
"id": "6878",
"routeId": "sa_ce1885470795367b02e7d02b",
"moleculeId": "sa_b5df4a4c554449a0c7d45662",
"parentId": "6877",
"isLeaf": false,
"molecule": {
"id": "sa_b5df4a4c554449a0c7d45662",
"inchikey": "LWSWLXPUUCBUPI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1scc(Br)c1N"
},
"smiles": "COC(=O)c1scc(Br)c1N",
"reactionStepId": "sa_2b032084fa82a95bcb9bb1ea",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140171422A1;0210;1539781\",\"rsmi\":\"Br[Br:9].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:8][cH:10][s:11]1>CC(=O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]([Br:9])[cH:10][s:11]1\"},\"mapped_reaction_smiles\":\"Br[Br:9].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:8][cH:10][s:11]1>CC(=O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]([Br:9])[cH:10][s:11]1\"}",
"reactionStep": {
"id": "sa_2b032084fa82a95bcb9bb1ea",
"reactionHash": "d1b302ac01cd4dbcf831fefb9445ad32bc237b3f0f1697837d4efa45579e8a8d"
},
"children": [
{
"id": "6879",
"routeId": "sa_ce1885470795367b02e7d02b",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "6878",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6880",
"routeId": "sa_ce1885470795367b02e7d02b",
"moleculeId": "sa_95a0b54f1fbcb51b6628f2be",
"parentId": "6878",
"isLeaf": true,
"molecule": {
"id": "sa_95a0b54f1fbcb51b6628f2be",
"inchikey": "TWEQNZZOOFKOER-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sccc1N"
},
"smiles": "COC(=O)c1sccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}