Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC
InChiKey
SPPCRMFPGSSTAD-PZJWPPBQSA-N
Route Signature
880104a107b2494bd9b7f201a75cc362ce3b94560718f40e335de01226a490d2
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b9d92563fd5aa3e848d18987",
"signature": "880104a107b2494bd9b7f201a75cc362ce3b94560718f40e335de01226a490d2",
"contentHash": "4c2bc523c997349ce6a2a2a0ed8a7520fd8af56c23f68aa1eeb967d4cebfe9f9",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_c3b8a0bef183d173a3cbb2b0",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-051/190",
"moleculeId": "sa_a45685919fa550df78dd32e0",
"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_a45685919fa550df78dd32e0",
"inchikey": "SPPCRMFPGSSTAD-PZJWPPBQSA-N",
"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18687",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_a45685919fa550df78dd32e0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a45685919fa550df78dd32e0",
"inchikey": "SPPCRMFPGSSTAD-PZJWPPBQSA-N",
"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC"
},
"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC",
"reactionStepId": "sa_17090ff5a8c1fe0adf77d490",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_17090ff5a8c1fe0adf77d490",
"reactionHash": "1185c912eb39a2305bfcb50247bd98938457d1a909297df25d4b451f39eadd74"
},
"children": [
{
"id": "18688",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_53d6ae5753eb832abe97fdd0",
"parentId": "18687",
"isLeaf": false,
"molecule": {
"id": "sa_53d6ae5753eb832abe97fdd0",
"inchikey": "FYVGCXYRABKVMO-LADGPHEKSA-N",
"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)cc1OC"
},
"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)cc1OC",
"reactionStepId": "sa_37215ef02bb32a37fa6629a4",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_37215ef02bb32a37fa6629a4",
"reactionHash": "9b1e10bd87711f2323475673f3eea0b5caeafa1bf276efbd280128aacf8307b3"
},
"children": [
{
"id": "18689",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_4b4f12e50335e9863e9ff583",
"parentId": "18688",
"isLeaf": false,
"molecule": {
"id": "sa_4b4f12e50335e9863e9ff583",
"inchikey": "GZWMOSDZYMLHPU-AREMUKBSSA-N",
"smiles": "COc1cc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C"
},
"smiles": "COc1cc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C",
"reactionStepId": "sa_64a9e121fe3dbb1668cf6663",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_64a9e121fe3dbb1668cf6663",
"reactionHash": "094619b8b809b0e342a6c051f56268281c1589ad807191b5309ed0619a0908ad"
},
"children": [
{
"id": "18690",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_c4b4086d4f0789e932749a2b",
"parentId": "18689",
"isLeaf": false,
"molecule": {
"id": "sa_c4b4086d4f0789e932749a2b",
"inchikey": "OPBNAEHFJMRLHU-UHFFFAOYSA-N",
"smiles": "COc1cc(CCl)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C"
},
"smiles": "COc1cc(CCl)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C",
"reactionStepId": "sa_c6f387a9a6e33bd019876a6b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c6f387a9a6e33bd019876a6b",
"reactionHash": "8c0a0a3f2655c6de3e2dd02323ab36f64d329aa0d3aeceaa2caaa44c7a969db6"
},
"children": [
{
"id": "18691",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_b764adf62dfc13cf9522dda2",
"parentId": "18690",
"isLeaf": false,
"molecule": {
"id": "sa_b764adf62dfc13cf9522dda2",
"inchikey": "LHRLJKPQNHFLOF-UHFFFAOYSA-N",
"smiles": "COc1cc(CO)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C"
},
"smiles": "COc1cc(CO)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C",
"reactionStepId": "sa_616958fcca7633b8481b0376",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_616958fcca7633b8481b0376",
"reactionHash": "1d57e639b8abd53d68942d6eb720fe0c057b8fc12b30aae912f1f961c181ac6b"
},
"children": [
{
"id": "18692",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_cbe8b8031800812492313b77",
"parentId": "18691",
"isLeaf": false,
"molecule": {
"id": "sa_cbe8b8031800812492313b77",
"inchikey": "JMHZMZBNIUIVLY-UHFFFAOYSA-N",
"smiles": "COc1cc(CO)ccc1Cc1c(C)nc(N)nc1O"
},
"smiles": "COc1cc(CO)ccc1Cc1c(C)nc(N)nc1O",
"reactionStepId": "sa_30708ecc2bbf5f0048a25086",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_30708ecc2bbf5f0048a25086",
"reactionHash": "d198dce3294271368016bdfbb443b8ee5089f449b397e877f9fe9328bb29cd2a"
},
"children": [
{
"id": "18693",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_15a5589646c23417e39ad3c5",
"parentId": "18692",
"isLeaf": false,
"molecule": {
"id": "sa_15a5589646c23417e39ad3c5",
"inchikey": "HBWPPGJBYYLHHH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cc2c(C)nc(N)nc2O)c(OC)c1"
},
"smiles": "COC(=O)c1ccc(Cc2c(C)nc(N)nc2O)c(OC)c1",
"reactionStepId": "sa_3662c1af9b84503b8d9f5366",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3662c1af9b84503b8d9f5366",
"reactionHash": "0b1315bcc62570989af6cbe6156368101a96ab8c051f95b74bbc7a12ce829978"
},
"children": [
{
"id": "18694",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_bb02bec9bfa4f6a326b3bcce",
"parentId": "18693",
"isLeaf": false,
"molecule": {
"id": "sa_bb02bec9bfa4f6a326b3bcce",
"inchikey": "RSKLNERNHVZUPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1ccc(C(=O)OC)cc1OC)C(C)=O"
},
"smiles": "CCOC(=O)C(Cc1ccc(C(=O)OC)cc1OC)C(C)=O",
"reactionStepId": "sa_65feb9681d2666bdde2c8b56",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_65feb9681d2666bdde2c8b56",
"reactionHash": "3cecc88094a383ffaa309f64a15024270f5533641973b98bcc389b03695f9f85"
},
"children": [
{
"id": "18695",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_6af974e022264d151691052d",
"parentId": "18694",
"isLeaf": true,
"molecule": {
"id": "sa_6af974e022264d151691052d",
"inchikey": "UXSNXOMMJXTFEG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CBr)c(OC)c1"
},
"smiles": "COC(=O)c1ccc(CBr)c(OC)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18696",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_04d7157cbc6fee971dbac9ab",
"parentId": "18694",
"isLeaf": true,
"molecule": {
"id": "sa_04d7157cbc6fee971dbac9ab",
"inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)=O"
},
"smiles": "CCOC(=O)CC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18697",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_f5c8abb3998cdb1e21aff606",
"parentId": "18693",
"isLeaf": true,
"molecule": {
"id": "sa_f5c8abb3998cdb1e21aff606",
"inchikey": "ZRALSGWEFCBTJO-UHFFFAOYSA-N",
"smiles": "N=C(N)N"
},
"smiles": "N=C(N)N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18698",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_c0b10183a1ca7d0cbcce5286",
"parentId": "18691",
"isLeaf": true,
"molecule": {
"id": "sa_c0b10183a1ca7d0cbcce5286",
"inchikey": "PVJZBZSCGJAWNG-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1"
},
"smiles": "Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18699",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "18690",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18700",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_8ff6d0f8843bb4cab907688b",
"parentId": "18689",
"isLeaf": true,
"molecule": {
"id": "sa_8ff6d0f8843bb4cab907688b",
"inchikey": "XJJBXZIKXFOMLP-SSDOTTSWSA-N",
"smiles": "CC(C)(C)OC(=O)[C@H]1CCCN1"
},
"smiles": "CC(C)(C)OC(=O)[C@H]1CCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18701",
"routeId": "sa_b9d92563fd5aa3e848d18987",
"moleculeId": "sa_565b3eab0ad7baddcd911370",
"parentId": "18688",
"isLeaf": true,
"molecule": {
"id": "sa_565b3eab0ad7baddcd911370",
"inchikey": "YZOKDOZIDBMHOK-LURJTMIESA-N",
"smiles": "CCC[C@H](N)CCO"
},
"smiles": "CCC[C@H](N)CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}