Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O
InChiKey
YOKXYYQCLOILNJ-AKCHCHLHSA-N
Route Signature
577b75ca280bb12b3fab0f19c2ae4e228c067d64a6d29ef91699c09692f8fe61
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsyw00kixvddl7p304t8",
"signature": "577b75ca280bb12b3fab0f19c2ae4e228c067d64a6d29ef91699c09692f8fe61",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzsyw00khxvddpxqnmk0g",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-048/190",
"moleculeId": "rgvdwflu84tegv7pgynj921l",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rgvdwflu84tegv7pgynj921l",
"inchikey": "YOKXYYQCLOILNJ-AKCHCHLHSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsyw00kjxvddp06m5txt",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "rgvdwflu84tegv7pgynj921l",
"parentId": null,
"reactionStepId": "utad7tvqgafalgiopdko3gfa",
"isLeaf": false,
"molecule": {
"id": "rgvdwflu84tegv7pgynj921l",
"inchikey": "YOKXYYQCLOILNJ-AKCHCHLHSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O"
},
"reactionStep": {
"id": "utad7tvqgafalgiopdko3gfa",
"reactionHash": "d5c5f8d5906549fce5d27be44b0bd8095be37d5506b07836b221bed571782c11",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyx00kkxvddzd7hyi5h",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "xb3gqd8z4v30hjk0550qxwvb",
"parentId": "cmisbzsyw00kjxvddp06m5txt",
"reactionStepId": "lyu2uwny9b071wyonhyg6q4q",
"isLeaf": false,
"molecule": {
"id": "xb3gqd8z4v30hjk0550qxwvb",
"inchikey": "IWBKYIZRIHZKRE-RADWXHQJSA-N",
"smiles": "C=CC[C@@H]1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(C=C)C(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "lyu2uwny9b071wyonhyg6q4q",
"reactionHash": "564608764921811dd3c9f841e127364e6d7d731269a8e06549f44c03ab41e42d",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyx00klxvdda0org5xk",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "y1emwo6v6wm7e6nvjq60zpr3",
"parentId": "cmisbzsyx00kkxvddzd7hyi5h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y1emwo6v6wm7e6nvjq60zpr3",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsyx00kmxvdd62g88l86",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "ao38al68zaiq23coorp855o0",
"parentId": "cmisbzsyx00kkxvddzd7hyi5h",
"reactionStepId": "qq963pk7mj1pkul6t5sdipjq",
"isLeaf": false,
"molecule": {
"id": "ao38al68zaiq23coorp855o0",
"inchikey": "AKVNORBNQVPIBE-KUHUBIRLSA-N",
"smiles": "C=C[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1"
},
"reactionStep": {
"id": "qq963pk7mj1pkul6t5sdipjq",
"reactionHash": "31975d199333a7cb3c331e69ab8a17f023b9fce38f706db0683b880052b8d67c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyx00knxvddt4jssanp",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "euyqp5br2eja8p20hheioc90",
"parentId": "cmisbzsyx00kmxvdd62g88l86",
"reactionStepId": "qwg0xhbog7lei8ozrxsdj1jt",
"isLeaf": false,
"molecule": {
"id": "euyqp5br2eja8p20hheioc90",
"inchikey": "ADXGEHFKOULVLZ-ACJLOTCBSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@@](C=O)(C(=O)OC(C)(C)C)CC1=O"
},
"reactionStep": {
"id": "qwg0xhbog7lei8ozrxsdj1jt",
"reactionHash": "f70a9b7d027c502c5edaed3016ff8a1d1bd81990c9fbc66eaaf541fdb5ab4775",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyx00kpxvdd28than2x",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "ipfzahi67yd19331sen5jz32",
"parentId": "cmisbzsyx00knxvddt4jssanp",
"reactionStepId": "hyzm0iq26wbwtnef1df2bhsq",
"isLeaf": false,
"molecule": {
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"inchikey": "RAQZJNYHYDSRDQ-ACJLOTCBSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@@](CO)(C(=O)OC(C)(C)C)CC1=O"
},
"reactionStep": {
"id": "hyzm0iq26wbwtnef1df2bhsq",
"reactionHash": "224c63561de549b5fd490b60ebf5f2a3bd6fd5688bb029ed34e17ebb36fc1cf6",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyx00kqxvddmdusah9x",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "dql6qaofnbhh7c2r6fjfnzrh",
"parentId": "cmisbzsyx00kpxvdd28than2x",
"reactionStepId": "zlo7hcv9dp7xxbpzp4o7jb71",
"isLeaf": false,
"molecule": {
"id": "dql6qaofnbhh7c2r6fjfnzrh",
"inchikey": "IOQMDTFCQWVPRM-PUODRLBUSA-N",
"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)OC(C)(C)C)CC1=O"
},
"reactionStep": {
"id": "zlo7hcv9dp7xxbpzp4o7jb71",
"reactionHash": "cea38c0da60d4add4d9701664a448312d0e9f77336011bafb6f90acfe51853fe",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsyy00ksxvddnqau90lx",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisbzsyx00kqxvddmdusah9x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsyy00ktxvdd3pufigzx",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "dq0x7d63sm0qm0bb5fqbt71w",
"parentId": "cmisbzsyx00kqxvddmdusah9x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dq0x7d63sm0qm0bb5fqbt71w",
"inchikey": "CFGKWSDAMXTRHE-BFHBGLAWSA-N",
"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)O)CC1=O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsyx00krxvdd4gwbxc07",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "nrydrfrxnziqt50w5m0aofwz",
"parentId": "cmisbzsyx00kpxvdd28than2x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nrydrfrxnziqt50w5m0aofwz",
"inchikey": "KRKNYBCHXYNGOX-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(O)(CC(=O)O)C(=O)O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzsyx00koxvdd2a5uh78i",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "z5lh3rgoy391hor3rdi1afjh",
"parentId": "cmisbzsyx00kmxvdd62g88l86",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "z5lh3rgoy391hor3rdi1afjh",
"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}