Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4csc(N)n4)[C@H]3SC2)s1
InChiKey
HUYXAGZCCNTSES-QDPIBXHXSA-N
Route Signature
ef6d82cd83240c953fe12d3f9c660306210b8d5d9a7a511bed81dc5f2d88376d
Synthesis route with 6 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_346c4e31ba7ef56f88ac44bf",
"signature": "ef6d82cd83240c953fe12d3f9c660306210b8d5d9a7a511bed81dc5f2d88376d",
"contentHash": "617b3d6303ec11b8c7506e2c4cfcd4c3bbc6f3cd33e361a3dc0cb9cd5c3596b3",
"length": 6,
"isConvergent": true
},
"target": {
"id": "sa_4a8c72c45647bdd2c7815310",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-164/190",
"moleculeId": "sa_b00653a8ea3b11cdc35c2cb8",
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4csc(N)n4)[C@H]3SC2)s1",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_b00653a8ea3b11cdc35c2cb8",
"inchikey": "HUYXAGZCCNTSES-QDPIBXHXSA-N",
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4csc(N)n4)[C@H]3SC2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20117",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_b00653a8ea3b11cdc35c2cb8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b00653a8ea3b11cdc35c2cb8",
"inchikey": "HUYXAGZCCNTSES-QDPIBXHXSA-N",
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4csc(N)n4)[C@H]3SC2)s1"
},
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4csc(N)n4)[C@H]3SC2)s1",
"reactionStepId": "sa_4e5d55c8b89321df8c5329aa",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4e5d55c8b89321df8c5329aa",
"reactionHash": "8f1ef0beebcdf9c2060ebe0896711173f31cdad40532e9206a98a8c8a94993f6"
},
"children": [
{
"id": "20118",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_ea016b136a4775318ed3d211",
"parentId": "20117",
"isLeaf": false,
"molecule": {
"id": "sa_ea016b136a4775318ed3d211",
"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"
},
"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",
"reactionStepId": "sa_baaad48d78bfed778ab573e2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_baaad48d78bfed778ab573e2",
"reactionHash": "aea14d38b78f4602746f5c6c6ac6ded2f42cfa791702d6891bb57d1a29cbf024"
},
"children": [
{
"id": "20119",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_51fb395bd847b60cdf5c8748",
"parentId": "20118",
"isLeaf": false,
"molecule": {
"id": "sa_51fb395bd847b60cdf5c8748",
"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"
},
"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",
"reactionStepId": "sa_af3337ba27b359e587f173d0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_af3337ba27b359e587f173d0",
"reactionHash": "9c9e22b7b44b74a7fce6c01c243c4dec3c0671e746bcc55505ee3aee60112db8"
},
"children": [
{
"id": "20120",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_1af48c597fd0376ee38ee528",
"parentId": "20119",
"isLeaf": false,
"molecule": {
"id": "sa_1af48c597fd0376ee38ee528",
"inchikey": "HJSGHKMSDOLGJJ-IOJJLOCKSA-N",
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)s1"
},
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)s1",
"reactionStepId": "sa_ad19c1086de7f9eb8a26dd15",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ad19c1086de7f9eb8a26dd15",
"reactionHash": "c385c323c56d7aa35babd6188e74c33276694e4cb54302e75075e72fb1706989"
},
"children": [
{
"id": "20121",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_f02655faaa4cc9c52ed1ae25",
"parentId": "20120",
"isLeaf": true,
"molecule": {
"id": "sa_f02655faaa4cc9c52ed1ae25",
"inchikey": "FPVUWZFFEGYCGB-UHFFFAOYSA-N",
"smiles": "Cc1n[nH]c(=S)s1"
},
"smiles": "Cc1nnc(S)s1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20122",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_2ec8359e6ba02af21d28e6e3",
"parentId": "20120",
"isLeaf": true,
"molecule": {
"id": "sa_2ec8359e6ba02af21d28e6e3",
"inchikey": "HSHGZXNAXBPPDL-HZGVNTEJSA-N",
"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1"
},
"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "20123",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_65119ce7f5cc3b18e8a8d0da",
"parentId": "20119",
"isLeaf": false,
"molecule": {
"id": "sa_65119ce7f5cc3b18e8a8d0da",
"inchikey": "OKXSLIQEAFUVDG-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)O)cs1"
},
"smiles": "CCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)O)cs1",
"reactionStepId": "sa_ba467901bca893246122e610",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ba467901bca893246122e610",
"reactionHash": "6e0db3fd8bd6792a4006aa2ac249230b1397db84e38e1eb54516a8cfe245d7d5"
},
"children": [
{
"id": "20124",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_f43260b5e7fd2608a95744ae",
"parentId": "20123",
"isLeaf": false,
"molecule": {
"id": "sa_f43260b5e7fd2608a95744ae",
"inchikey": "VJNVIPBXFCGLJH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)CC)n1"
},
"smiles": "CCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)CC)n1",
"reactionStepId": "sa_a81612c5c8c8367aa5f1b509",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a81612c5c8c8367aa5f1b509",
"reactionHash": "1c0ce3a8a890f99162010e0d502d551fe04b5d2921ab1b97d5719d12c36b6024"
},
"children": [
{
"id": "20125",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_081051a7d1bc2a0762312b73",
"parentId": "20124",
"isLeaf": false,
"molecule": {
"id": "sa_081051a7d1bc2a0762312b73",
"inchikey": "FNZGLUZYTZFOCC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1csc(NC(=O)OC(C)(C)CC)n1"
},
"smiles": "CCOC(=O)Cc1csc(NC(=O)OC(C)(C)CC)n1",
"reactionStepId": "sa_1f2cbec4407a86b33896d618",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1f2cbec4407a86b33896d618",
"reactionHash": "c27f4ab809cb62387a881c2ec3fe063aa22db823773ed82e1d5d43d8f5262073"
},
"children": [
{
"id": "20126",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_d1dd7642d33bfa3ba8fd631b",
"parentId": "20125",
"isLeaf": true,
"molecule": {
"id": "sa_d1dd7642d33bfa3ba8fd631b",
"inchikey": "SHQNGLYXRFCPGZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1csc(N)n1"
},
"smiles": "CCOC(=O)Cc1csc(N)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20127",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_d08d798bfef6e9becd28ba4a",
"parentId": "20125",
"isLeaf": true,
"molecule": {
"id": "sa_d08d798bfef6e9becd28ba4a",
"inchikey": "XJAINPOVVPZLBI-UHFFFAOYSA-N",
"smiles": "CCC(C)(C)OC(=O)Cl"
},
"smiles": "CCC(C)(C)OC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "20128",
"routeId": "sa_346c4e31ba7ef56f88ac44bf",
"moleculeId": "sa_9502b443fd57409129adff98",
"parentId": "20124",
"isLeaf": true,
"molecule": {
"id": "sa_9502b443fd57409129adff98",
"inchikey": "JPJALAQPGMAKDF-UHFFFAOYSA-N",
"smiles": "O=[Se]=O"
},
"smiles": "O=[Se]=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}