Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)OC1CCC2C(CO)CCC12
InChiKey
NFFWAUONZFDLNM-UHFFFAOYSA-N
Route Signature
bb89349c4e3cce5214072d125734e7fbbfc97229f7e4e788dce8ba82197e9f20
Synthesis route with 6 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_63a3749ae14b923347471438",
"signature": "bb89349c4e3cce5214072d125734e7fbbfc97229f7e4e788dce8ba82197e9f20",
"contentHash": "b5fd2c7706234af9606e58801b750a6ff4bbdfb5f19f02d18b0d536f3c71c258",
"length": 6,
"isConvergent": true
},
"target": {
"id": "sa_45a747ca7eaf08c65a37ae48",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-183/190",
"moleculeId": "sa_90684fbd66ca3dff5d9943b4",
"smiles": "CC(=O)OC1CCC2C(CO)CCC12",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_90684fbd66ca3dff5d9943b4",
"inchikey": "NFFWAUONZFDLNM-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2C(CO)CCC12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20318",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_90684fbd66ca3dff5d9943b4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_90684fbd66ca3dff5d9943b4",
"inchikey": "NFFWAUONZFDLNM-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2C(CO)CCC12"
},
"smiles": "CC(=O)OC1CCC2C(CO)CCC12",
"reactionStepId": "sa_118aeae5009d107f8d52e850",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_118aeae5009d107f8d52e850",
"reactionHash": "1cc5039ca029bc6dac6a94989b9bc8e214af023c554554ce3c6e68f126aeb0a7"
},
"children": [
{
"id": "20319",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_c3bb15810e80edfafadffd37",
"parentId": "20318",
"isLeaf": false,
"molecule": {
"id": "sa_c3bb15810e80edfafadffd37",
"inchikey": "PCPHGSPHIDFZGD-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2C(C(=O)O)CCC12"
},
"smiles": "CC(=O)OC1CCC2C(C(=O)O)CCC12",
"reactionStepId": "sa_d8df39c118ed4bf39363036c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d8df39c118ed4bf39363036c",
"reactionHash": "20a761adc18f6931c4470c5cff38f35687a6ab6fe9ce1a5d5f4cdb2c33b2f9f4"
},
"children": [
{
"id": "20320",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "20319",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20321",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_5c91cc049d797cf82ada37be",
"parentId": "20319",
"isLeaf": false,
"molecule": {
"id": "sa_5c91cc049d797cf82ada37be",
"inchikey": "YIORLTKEPLJAQS-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2CC(=O)CCC21"
},
"smiles": "CC(=O)OC1CCC2CC(=O)CCC21",
"reactionStepId": "sa_8d54ee1a37aa4374d1efc80c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8d54ee1a37aa4374d1efc80c",
"reactionHash": "25912c7044b9d12e49661a6c331915f7d4347e9ed2cb1ddaa00d0a89cbd1436e"
},
"children": [
{
"id": "20322",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_445de00d303319e7c71204fa",
"parentId": "20321",
"isLeaf": false,
"molecule": {
"id": "sa_445de00d303319e7c71204fa",
"inchikey": "CZKVJWJIZCCNKK-UHFFFAOYSA-N",
"smiles": "COC1=CCC2C(CCC2OC(C)=O)C1"
},
"smiles": "COC1=CCC2C(CCC2OC(C)=O)C1",
"reactionStepId": "sa_289a476a94bfe68608a12384",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_289a476a94bfe68608a12384",
"reactionHash": "b1e07ce986470b0e9fd796b5f78aaee5916940a843911c7ff52e7d0c5eb50993"
},
"children": [
{
"id": "20323",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_1ea79d4429c538f386d4fdee",
"parentId": "20322",
"isLeaf": false,
"molecule": {
"id": "sa_1ea79d4429c538f386d4fdee",
"inchikey": "OZYXJZDQDFYNKS-UHFFFAOYSA-N",
"smiles": "COC1=CCC2C(O)CCC2C1"
},
"smiles": "COC1=CCC2C(O)CCC2C1",
"reactionStepId": "sa_b47e9c58ba9f289e7a440705",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b47e9c58ba9f289e7a440705",
"reactionHash": "940e16abbd821b07018491640b6f3bcb8c1f5d8ffd3cd978aaeedfacc7112703"
},
"children": [
{
"id": "20324",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_c44fc9ae209d31012c9ea3c6",
"parentId": "20323",
"isLeaf": false,
"molecule": {
"id": "sa_c44fc9ae209d31012c9ea3c6",
"inchikey": "ASEKSZLFLXQGBG-UHFFFAOYSA-N",
"smiles": "COC1=CCC2C(=O)CCC2C1"
},
"smiles": "COC1=CCC2C(=O)CCC2C1",
"reactionStepId": "sa_a4bdfc06105244176f60824e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a4bdfc06105244176f60824e",
"reactionHash": "2100798655d43e60469972b1d0df1cb95c8af1e8eb57a85519f66e200d69b669"
},
"children": [
{
"id": "20325",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_b1396a1968279c9cb566274e",
"parentId": "20324",
"isLeaf": true,
"molecule": {
"id": "sa_b1396a1968279c9cb566274e",
"inchikey": "BZKFMUIJRXWWQK-UHFFFAOYSA-N",
"smiles": "O=C1C=CCC1"
},
"smiles": "O=C1C=CCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20326",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_23983a32ba3f1dc6b2e0b424",
"parentId": "20324",
"isLeaf": true,
"molecule": {
"id": "sa_23983a32ba3f1dc6b2e0b424",
"inchikey": "LYGKSUOGJYYSOI-UHFFFAOYSA-N",
"smiles": "C=CC(=C)OC"
},
"smiles": "C=CC(=C)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "20327",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "20322",
"isLeaf": false,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": "sa_78e09fc76b7094a01cb237e9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_78e09fc76b7094a01cb237e9",
"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6"
},
"children": [
{
"id": "20328",
"routeId": "sa_63a3749ae14b923347471438",
"moleculeId": "sa_88fde26d3849574155770f90",
"parentId": "20327",
"isLeaf": true,
"molecule": {
"id": "sa_88fde26d3849574155770f90",
"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"smiles": "O=C1OC(=O)c2c(Cl)cccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}