Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(C)(C)OC(=O)Nc1nc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cs1
InChiKey
PPBLEFPDANOUSK-MKTAYPAQSA-N
Route Signature
f53317a8e463a9b15e95c54a78d767c96cdd7dce795f4213435a6d966b25efe2
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztbv0270xvddui9p8cb6",
"signature": "f53317a8e463a9b15e95c54a78d767c96cdd7dce795f4213435a6d966b25efe2",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbztbv026zxvddygafni3a",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-185/190",
"moleculeId": "ulywmtuis4kjdcj5v1j9y6u3",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ulywmtuis4kjdcj5v1j9y6u3",
"inchikey": "PPBLEFPDANOUSK-MKTAYPAQSA-N",
"smiles": "CCC(C)(C)OC(=O)Nc1nc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztbw0271xvdd03isd8da",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "ulywmtuis4kjdcj5v1j9y6u3",
"parentId": null,
"reactionStepId": "xhxyg7so9niatfp6ejdygk27",
"isLeaf": false,
"molecule": {
"id": "ulywmtuis4kjdcj5v1j9y6u3",
"inchikey": "PPBLEFPDANOUSK-MKTAYPAQSA-N",
"smiles": "CCC(C)(C)OC(=O)Nc1nc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cs1"
},
"reactionStep": {
"id": "xhxyg7so9niatfp6ejdygk27",
"reactionHash": "aea14d38b78f4602746f5c6c6ac6ded2f42cfa791702d6891bb57d1a29cbf024",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbw0272xvddjjn2xx8g",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "oem6wikh4q36x56y7qyahnqh",
"parentId": "cmisbztbw0271xvdd03isd8da",
"reactionStepId": "q92yvd98qd8vpaphw7olhu6x",
"isLeaf": false,
"molecule": {
"id": "oem6wikh4q36x56y7qyahnqh",
"inchikey": "ZFRPZRJGEGWTGM-RGUGMKFQSA-N",
"smiles": "CCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cs1"
},
"reactionStep": {
"id": "q92yvd98qd8vpaphw7olhu6x",
"reactionHash": "9c9e22b7b44b74a7fce6c01c243c4dec3c0671e746bcc55505ee3aee60112db8",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbw0273xvddeo7b1cu5",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "z23k2glotszd1mah658w8yuo",
"parentId": "cmisbztbw0272xvddjjn2xx8g",
"reactionStepId": "ye3d8gh4r7t3df1ykgxhq61f",
"isLeaf": false,
"molecule": {
"id": "z23k2glotszd1mah658w8yuo",
"inchikey": "OKXSLIQEAFUVDG-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)O)cs1"
},
"reactionStep": {
"id": "ye3d8gh4r7t3df1ykgxhq61f",
"reactionHash": "6e0db3fd8bd6792a4006aa2ac249230b1397db84e38e1eb54516a8cfe245d7d5",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbw0275xvddxja6awwv",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "h5l4c7brzi3dtb8pgku405zb",
"parentId": "cmisbztbw0273xvddeo7b1cu5",
"reactionStepId": "vtpgzb6g8i4ds1b4cxk77y9o",
"isLeaf": false,
"molecule": {
"id": "h5l4c7brzi3dtb8pgku405zb",
"inchikey": "VJNVIPBXFCGLJH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)CC)n1"
},
"reactionStep": {
"id": "vtpgzb6g8i4ds1b4cxk77y9o",
"reactionHash": "1c0ce3a8a890f99162010e0d502d551fe04b5d2921ab1b97d5719d12c36b6024",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbx0278xvdd69rh4vr2",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "fzv3zqgf8ymsvjxyoc6lqfeh",
"parentId": "cmisbztbw0275xvddxja6awwv",
"reactionStepId": "aid29qb8egsouz157td8e4vk",
"isLeaf": false,
"molecule": {
"id": "fzv3zqgf8ymsvjxyoc6lqfeh",
"inchikey": "FNZGLUZYTZFOCC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1csc(NC(=O)OC(C)(C)CC)n1"
},
"reactionStep": {
"id": "aid29qb8egsouz157td8e4vk",
"reactionHash": "c27f4ab809cb62387a881c2ec3fe063aa22db823773ed82e1d5d43d8f5262073",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbx027axvddyuy3wxsq",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "p3c9dsrptlrhm2yq62fdlper",
"parentId": "cmisbztbx0278xvdd69rh4vr2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "p3c9dsrptlrhm2yq62fdlper",
"inchikey": "XJAINPOVVPZLBI-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)OC(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztbx027bxvddsj3cpefl",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "rxyfm3ls4g79cvq64xojzt3e",
"parentId": "cmisbztbx0278xvdd69rh4vr2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rxyfm3ls4g79cvq64xojzt3e",
"inchikey": "SHQNGLYXRFCPGZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1csc(N)n1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbztbx0279xvddpp3usfgl",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "y8xkd2qelvmnrk8juwy9eat0",
"parentId": "cmisbztbw0275xvddxja6awwv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y8xkd2qelvmnrk8juwy9eat0",
"inchikey": "JPJALAQPGMAKDF-UHFFFAOYSA-N",
"smiles": "O=[Se]=O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbztbw0274xvdd2qxqcsc2",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "ae7wolv6j88bzefhq0ons51r",
"parentId": "cmisbztbw0272xvddjjn2xx8g",
"reactionStepId": "mz8jsd1tyz581yi3yim2yu71",
"isLeaf": false,
"molecule": {
"id": "ae7wolv6j88bzefhq0ons51r",
"inchikey": "HJSGHKMSDOLGJJ-IOJJLOCKSA-N",
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)s1"
},
"reactionStep": {
"id": "mz8jsd1tyz581yi3yim2yu71",
"reactionHash": "c385c323c56d7aa35babd6188e74c33276694e4cb54302e75075e72fb1706989",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbw0276xvddk6ls0i67",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "l3guhwh3uwabc15vb9zomyb7",
"parentId": "cmisbztbw0274xvdd2qxqcsc2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l3guhwh3uwabc15vb9zomyb7",
"inchikey": "HSHGZXNAXBPPDL-HZGVNTEJSA-N",
"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztbw0277xvddzzs5hlo1",
"routeId": "cmisbztbv0270xvddui9p8cb6",
"moleculeId": "v4k2galbnmfteraonngtt9ar",
"parentId": "cmisbztbw0274xvdd2qxqcsc2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "v4k2galbnmfteraonngtt9ar",
"inchikey": "FPVUWZFFEGYCGB-UHFFFAOYSA-N",
"smiles": "Cc1n[nH]c(=S)s1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}