Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)[C@@]12C=CC[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChiKey
XPCVBSXEIPNCHF-OXQOHEQNSA-N
Route Signature
c240e40b20db1d2e978ed199d343fb516aa3ba748973373630ddc50019cf5494
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_809b6a489cfda21c035193cf",
"signature": "c240e40b20db1d2e978ed199d343fb516aa3ba748973373630ddc50019cf5494",
"contentHash": "40208c92cfab4ecea69e23951370e612fcc99add3e0c5cd2cd78a7e2d5108237",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_2c228b0332d4951450e3e163",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-116/190",
"moleculeId": "sa_20dcece76711748786eced12",
"smiles": "CC(C)(C)OC(=O)[C@@]12C=CC[C@@H]1CN(C(=O)OCc1ccccc1)C2",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_20dcece76711748786eced12",
"inchikey": "XPCVBSXEIPNCHF-OXQOHEQNSA-N",
"smiles": "CC(C)(C)OC(=O)[C@@]12C=CC[C@@H]1CN(C(=O)OCc1ccccc1)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19464",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_20dcece76711748786eced12",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_20dcece76711748786eced12",
"inchikey": "XPCVBSXEIPNCHF-OXQOHEQNSA-N",
"smiles": "CC(C)(C)OC(=O)[C@@]12C=CC[C@@H]1CN(C(=O)OCc1ccccc1)C2"
},
"smiles": "CC(C)(C)OC(=O)[C@@]12C=CC[C@@H]1CN(C(=O)OCc1ccccc1)C2",
"reactionStepId": "sa_ba99d00fa90fd24b34168a0b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ba99d00fa90fd24b34168a0b",
"reactionHash": "1194ce437cc4978d45b39ca5cbfd8f11e086a8e81fd9c0381947e346eed0267d"
},
"children": [
{
"id": "19465",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_1514403cfb4a58c3c6f69a71",
"parentId": "19464",
"isLeaf": true,
"molecule": {
"id": "sa_1514403cfb4a58c3c6f69a71",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"smiles": "O=C(Cl)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19466",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_610114f1cc24516933619fff",
"parentId": "19464",
"isLeaf": false,
"molecule": {
"id": "sa_610114f1cc24516933619fff",
"inchikey": "LLOOJZOPVKWIPZ-WRWLIDTKSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@H]2CC=C[C@@]2(C(=O)OC(C)(C)C)C1"
},
"smiles": "C[C@H](c1ccccc1)N1C[C@H]2CC=C[C@@]2(C(=O)OC(C)(C)C)C1",
"reactionStepId": "sa_1e50bcbcdbc15cd603c6ff18",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1e50bcbcdbc15cd603c6ff18",
"reactionHash": "6aeb9ddc39e8e2d41bf1773a89a38a7b1a89610d19784bbb3ad471230357574d"
},
"children": [
{
"id": "19467",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_28ceb755a72a3d200201fe90",
"parentId": "19466",
"isLeaf": false,
"molecule": {
"id": "sa_28ceb755a72a3d200201fe90",
"inchikey": "QOTQVUISBLSOGZ-AKCHCHLHSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S"
},
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S",
"reactionStepId": "sa_0ebe4362e68f53f1b9994f3d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0ebe4362e68f53f1b9994f3d",
"reactionHash": "a7a2a3af769dd6e51b8654df70ca18313b53e60edae878b62671b305897147fe"
},
"children": [
{
"id": "19468",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "19467",
"isLeaf": true,
"molecule": {
"id": "sa_fec89fa580d2d7c82276231c",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19469",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_361ddd14ae6bd89e0a8b1d1d",
"parentId": "19467",
"isLeaf": false,
"molecule": {
"id": "sa_361ddd14ae6bd89e0a8b1d1d",
"inchikey": "YOKXYYQCLOILNJ-AKCHCHLHSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O"
},
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O",
"reactionStepId": "sa_4ef087af20ca2923dfb0a00a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4ef087af20ca2923dfb0a00a",
"reactionHash": "d5c5f8d5906549fce5d27be44b0bd8095be37d5506b07836b221bed571782c11"
},
"children": [
{
"id": "19470",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_22312c7d1c169f3f44a8b853",
"parentId": "19469",
"isLeaf": false,
"molecule": {
"id": "sa_22312c7d1c169f3f44a8b853",
"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"
},
"smiles": "C=CC[C@@H]1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(C=C)C(=O)OC(C)(C)C",
"reactionStepId": "sa_b65c08656ce4bf669597e129",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b65c08656ce4bf669597e129",
"reactionHash": "564608764921811dd3c9f841e127364e6d7d731269a8e06549f44c03ab41e42d"
},
"children": [
{
"id": "19471",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_a62917939b6a6027ebe9a9aa",
"parentId": "19470",
"isLeaf": false,
"molecule": {
"id": "sa_a62917939b6a6027ebe9a9aa",
"inchikey": "AKVNORBNQVPIBE-KUHUBIRLSA-N",
"smiles": "C=C[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1"
},
"smiles": "C=C[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1",
"reactionStepId": "sa_cf2fbd19c0527b74bc2306af",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_cf2fbd19c0527b74bc2306af",
"reactionHash": "31975d199333a7cb3c331e69ab8a17f023b9fce38f706db0683b880052b8d67c"
},
"children": [
{
"id": "19472",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_541dc376966b33cde0b192e3",
"parentId": "19471",
"isLeaf": false,
"molecule": {
"id": "sa_541dc376966b33cde0b192e3",
"inchikey": "ADXGEHFKOULVLZ-ACJLOTCBSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@@](C=O)(C(=O)OC(C)(C)C)CC1=O"
},
"smiles": "C[C@H](c1ccccc1)N1C[C@@](C=O)(C(=O)OC(C)(C)C)CC1=O",
"reactionStepId": "sa_67874b281cf9210fb326d5df",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_67874b281cf9210fb326d5df",
"reactionHash": "f70a9b7d027c502c5edaed3016ff8a1d1bd81990c9fbc66eaaf541fdb5ab4775"
},
"children": [
{
"id": "19473",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_6da7f46e617134869c7cfdcf",
"parentId": "19472",
"isLeaf": false,
"molecule": {
"id": "sa_6da7f46e617134869c7cfdcf",
"inchikey": "RAQZJNYHYDSRDQ-ACJLOTCBSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@@](CO)(C(=O)OC(C)(C)C)CC1=O"
},
"smiles": "C[C@H](c1ccccc1)N1C[C@@](CO)(C(=O)OC(C)(C)C)CC1=O",
"reactionStepId": "sa_8b2268f8db8a8e0deec44e43",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8b2268f8db8a8e0deec44e43",
"reactionHash": "224c63561de549b5fd490b60ebf5f2a3bd6fd5688bb029ed34e17ebb36fc1cf6"
},
"children": [
{
"id": "19474",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_93fb33bc9ae66c1a7f87be83",
"parentId": "19473",
"isLeaf": false,
"molecule": {
"id": "sa_93fb33bc9ae66c1a7f87be83",
"inchikey": "IOQMDTFCQWVPRM-PUODRLBUSA-N",
"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)OC(C)(C)C)CC1=O"
},
"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)OC(C)(C)C)CC1=O",
"reactionStepId": "sa_485c76af6d5fc5d165f305b0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_485c76af6d5fc5d165f305b0",
"reactionHash": "cea38c0da60d4add4d9701664a448312d0e9f77336011bafb6f90acfe51853fe"
},
"children": [
{
"id": "19475",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_7eb2f2f371f6dff6fabee433",
"parentId": "19474",
"isLeaf": true,
"molecule": {
"id": "sa_7eb2f2f371f6dff6fabee433",
"inchikey": "CFGKWSDAMXTRHE-BFHBGLAWSA-N",
"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)O)CC1=O"
},
"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)O)CC1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19476",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_339f109b29d21e95632a74f6",
"parentId": "19474",
"isLeaf": true,
"molecule": {
"id": "sa_339f109b29d21e95632a74f6",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"smiles": "CC(C)(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19477",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_0e5a8feb64d0c08f381d94f0",
"parentId": "19473",
"isLeaf": true,
"molecule": {
"id": "sa_0e5a8feb64d0c08f381d94f0",
"inchikey": "KRKNYBCHXYNGOX-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(O)(CC(=O)O)C(=O)O"
},
"smiles": "O=C(O)CC(O)(CC(=O)O)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19478",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_9ed54904b913e300c89f5d33",
"parentId": "19471",
"isLeaf": true,
"molecule": {
"id": "sa_9ed54904b913e300c89f5d33",
"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"smiles": "[Li][CH2]CCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19479",
"routeId": "sa_809b6a489cfda21c035193cf",
"moleculeId": "sa_4f7394b6924d2d72cdf188f6",
"parentId": "19470",
"isLeaf": true,
"molecule": {
"id": "sa_4f7394b6924d2d72cdf188f6",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"smiles": "C=CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}