Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1
InChiKey
WYZHLJCPDVZYKB-UHFFFAOYSA-N
Route Signature
fc28fc49a83593a98ab718b7a61fa06ca4ba99b9bf6057e33971fa9e344bd0af
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_059ced5dfb8ce0ca2c0d3a2d",
"signature": "fc28fc49a83593a98ab718b7a61fa06ca4ba99b9bf6057e33971fa9e344bd0af",
"contentHash": "45b8a5e70845d6400cdd197be030836c8b4a7bbf3bbe78263146ee9a89f37c5b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_c029244707b5f9e65a47a642",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04189",
"moleculeId": "sa_9438132a48bc1f6d6759eeff",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9438132a48bc1f6d6759eeff",
"inchikey": "WYZHLJCPDVZYKB-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "7196",
"routeId": "sa_059ced5dfb8ce0ca2c0d3a2d",
"moleculeId": "sa_9438132a48bc1f6d6759eeff",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9438132a48bc1f6d6759eeff",
"inchikey": "WYZHLJCPDVZYKB-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1"
},
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1",
"reactionStepId": "sa_ec6bb03fe132eb75f7d48f77",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09096634B2;0853;1651576\",\"rsmi\":\"O=[C:5]([OH:6])[CH2:7][CH2:8][CH:9]1[CH2:10][C:11](=[O:12])[CH2:13]1.[NH2:1][c:2]1[c:3]([NH2:4])[cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[c:20]([Cl:21])[cH:22]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[NH2:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[CH2:7][CH2:8][CH:9]2[CH2:10][C:11](=[O:12])[CH2:13]2)[cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[c:20]([Cl:21])[cH:22]1\"},\"mapped_reaction_smiles\":\"O=[C:5]([OH:6])[CH2:7][CH2:8][CH:9]1[CH2:10][C:11](=[O:12])[CH2:13]1.[NH2:1][c:2]1[c:3]([NH2:4])[cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[c:20]([Cl:21])[cH:22]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[NH2:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[CH2:7][CH2:8][CH:9]2[CH2:10][C:11](=[O:12])[CH2:13]2)[cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[c:20]([Cl:21])[cH:22]1\"}",
"reactionStep": {
"id": "sa_ec6bb03fe132eb75f7d48f77",
"reactionHash": "284d2d31c56014fc384fef1a74825204e55340ec9eb49438e530e86ed52cebbe"
},
"children": [
{
"id": "7197",
"routeId": "sa_059ced5dfb8ce0ca2c0d3a2d",
"moleculeId": "sa_212b6bc58faa9fc5939e9a57",
"parentId": "7196",
"isLeaf": true,
"molecule": {
"id": "sa_212b6bc58faa9fc5939e9a57",
"inchikey": "BUSGYQISMPLVIJ-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1N"
},
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7198",
"routeId": "sa_059ced5dfb8ce0ca2c0d3a2d",
"moleculeId": "sa_b5094a5a08fb059f9dbdc348",
"parentId": "7196",
"isLeaf": false,
"molecule": {
"id": "sa_b5094a5a08fb059f9dbdc348",
"inchikey": "ZJEMXLAAKZUGEP-UHFFFAOYSA-N",
"smiles": "O=C(O)CCC1CC(=O)C1"
},
"smiles": "O=C(O)CCC1CC(=O)C1",
"reactionStepId": "sa_9ff0928ab27d32c04391ea13",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09096634B2;0851;1651575\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH:6]1[CH2:7][C:8](=[O:9])[CH2:10]1>CO.O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH:6]1[CH2:7][C:8](=[O:9])[CH2:10]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH:6]1[CH2:7][C:8](=[O:9])[CH2:10]1>CO.O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH:6]1[CH2:7][C:8](=[O:9])[CH2:10]1\"}",
"reactionStep": {
"id": "sa_9ff0928ab27d32c04391ea13",
"reactionHash": "7d2d73efe59eb714852507bef9f691e19e6c525aa68d9e080e1602a7e9e982c5"
},
"children": [
{
"id": "7199",
"routeId": "sa_059ced5dfb8ce0ca2c0d3a2d",
"moleculeId": "sa_4db308efb42c95142ee554c0",
"parentId": "7198",
"isLeaf": false,
"molecule": {
"id": "sa_4db308efb42c95142ee554c0",
"inchikey": "BTDQXRFPXRGREK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCC1CC(=O)C1"
},
"smiles": "CCOC(=O)CCC1CC(=O)C1",
"reactionStepId": "sa_978ef3d314280f9b1507ae20",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09096634B2;0849;1651574\",\"rsmi\":\"Cl[C:9]1(Cl)[CH:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:12][C:10]1=[O:11]>CCOCC.CO.Cl.N.[Zn]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH:8]1[CH2:9][C:10](=[O:11])[CH2:12]1\"},\"mapped_reaction_smiles\":\"Cl[C:9]1(Cl)[CH:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:12][C:10]1=[O:11]>CCOCC.CO.Cl.N.[Zn]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH:8]1[CH2:9][C:10](=[O:11])[CH2:12]1\"}",
"reactionStep": {
"id": "sa_978ef3d314280f9b1507ae20",
"reactionHash": "a84ac79acca9403ffffd15c83ab6f51c730619a3cb30da6ca01080aec4710404"
},
"children": [
{
"id": "7200",
"routeId": "sa_059ced5dfb8ce0ca2c0d3a2d",
"moleculeId": "sa_8d6f13cefb72b26c2f11514e",
"parentId": "7199",
"isLeaf": false,
"molecule": {
"id": "sa_8d6f13cefb72b26c2f11514e",
"inchikey": "BDXVDQGZGGFUSW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCC1CC(=O)C1(Cl)Cl"
},
"smiles": "CCOC(=O)CCC1CC(=O)C1(Cl)Cl",
"reactionStepId": "sa_273f5586bcb1d9ae7306af2c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09096634B2;0847;1651573\",\"rsmi\":\"Cl[C:10](=[O:11])[C:12](Cl)([Cl:13])[Cl:14].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH:8]=[CH2:9]>CCOCC.COCCOC.[Cu].[Zn]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH:8]1[CH2:9][C:10](=[O:11])[C:12]1([Cl:13])[Cl:14]\"},\"mapped_reaction_smiles\":\"Cl[C:10](=[O:11])[C:12](Cl)([Cl:13])[Cl:14].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH:8]=[CH2:9]>CCOCC.COCCOC.[Cu].[Zn]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH:8]1[CH2:9][C:10](=[O:11])[C:12]1([Cl:13])[Cl:14]\"}",
"reactionStep": {
"id": "sa_273f5586bcb1d9ae7306af2c",
"reactionHash": "6a89dc6280c5a1d721ac8aea58986067f1f19132f2ff6166fb2fe6211a3842f4"
},
"children": [
{
"id": "7201",
"routeId": "sa_059ced5dfb8ce0ca2c0d3a2d",
"moleculeId": "sa_972f425a005dfdc60a3faae8",
"parentId": "7200",
"isLeaf": true,
"molecule": {
"id": "sa_972f425a005dfdc60a3faae8",
"inchikey": "PTVSRINJXWDIKP-UHFFFAOYSA-N",
"smiles": "C=CCCC(=O)OCC"
},
"smiles": "C=CCCC(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7202",
"routeId": "sa_059ced5dfb8ce0ca2c0d3a2d",
"moleculeId": "sa_873910628df3b665bfa201b0",
"parentId": "7200",
"isLeaf": true,
"molecule": {
"id": "sa_873910628df3b665bfa201b0",
"inchikey": "PVFOMCVHYWHZJE-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(Cl)(Cl)Cl"
},
"smiles": "O=C(Cl)C(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}