Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC1=Nc2ccc(F)cc2C2CCCC12
InChiKey
SJEDGBZMJTUDPB-UHFFFAOYSA-N
Route Signature
04cf27fdac93837efcbac3e5c0d4d88d185111038f2e6e7dede9c237bc4cc1b1
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8c9ed291ee9ca661376cffdd",
"signature": "04cf27fdac93837efcbac3e5c0d4d88d185111038f2e6e7dede9c237bc4cc1b1",
"contentHash": "abaf66fd2ff8be83a66d3da26aad73c9660e9d7ec9a14c93dbc5b52d12f38f4c",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_2a93f8087158fbb1b2d88c5d",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-186/190",
"moleculeId": "sa_c187de87465e767fec47b7a5",
"smiles": "NC1=Nc2ccc(F)cc2C2CCCC12",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_c187de87465e767fec47b7a5",
"inchikey": "SJEDGBZMJTUDPB-UHFFFAOYSA-N",
"smiles": "NC1=Nc2ccc(F)cc2C2CCCC12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20357",
"routeId": "sa_8c9ed291ee9ca661376cffdd",
"moleculeId": "sa_c187de87465e767fec47b7a5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c187de87465e767fec47b7a5",
"inchikey": "SJEDGBZMJTUDPB-UHFFFAOYSA-N",
"smiles": "NC1=Nc2ccc(F)cc2C2CCCC12"
},
"smiles": "NC1=Nc2ccc(F)cc2C2CCCC12",
"reactionStepId": "sa_340c811936026f58f5f34943",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_340c811936026f58f5f34943",
"reactionHash": "4fc7e6b8e2fb457a5ae026a87f3e7738a0fc433d0de0fc0c3ad5542c6d76e922"
},
"children": [
{
"id": "20358",
"routeId": "sa_8c9ed291ee9ca661376cffdd",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "20357",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20359",
"routeId": "sa_8c9ed291ee9ca661376cffdd",
"moleculeId": "sa_18e6824e6eec3c126961eed5",
"parentId": "20357",
"isLeaf": false,
"molecule": {
"id": "sa_18e6824e6eec3c126961eed5",
"inchikey": "VDLGJPOFMFAUHK-UHFFFAOYSA-N",
"smiles": "Fc1ccc2c(c1)C1CCCC1C(=S)N2"
},
"smiles": "Fc1ccc2c(c1)C1CCCC1C(=S)N2",
"reactionStepId": "sa_7a1066b86137829f87a52862",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7a1066b86137829f87a52862",
"reactionHash": "403f7f35019167a2446d5197e62fa82b9d4ce0ee87e08c5615bdcc51c1abf839"
},
"children": [
{
"id": "20360",
"routeId": "sa_8c9ed291ee9ca661376cffdd",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "20359",
"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": "20361",
"routeId": "sa_8c9ed291ee9ca661376cffdd",
"moleculeId": "sa_fdd2c31a924a09e2bc8f1b06",
"parentId": "20359",
"isLeaf": false,
"molecule": {
"id": "sa_fdd2c31a924a09e2bc8f1b06",
"inchikey": "NXJMAHSWVWLXHB-UHFFFAOYSA-N",
"smiles": "O=C1Nc2ccc(F)cc2C2CCCC12"
},
"smiles": "O=C1Nc2ccc(F)cc2C2CCCC12",
"reactionStepId": "sa_3ab51a2c8f7a46de84d24cf8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3ab51a2c8f7a46de84d24cf8",
"reactionHash": "7011cab911c640b56379b5641c76dba9c50c2f6bbef4fecedbdb6deb44ca61f6"
},
"children": [
{
"id": "20362",
"routeId": "sa_8c9ed291ee9ca661376cffdd",
"moleculeId": "sa_9239a94628c899a6b442b9cd",
"parentId": "20361",
"isLeaf": false,
"molecule": {
"id": "sa_9239a94628c899a6b442b9cd",
"inchikey": "AIUAHMHSCNOLPV-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2ccc(F)cc2c2c1CCC2"
},
"smiles": "O=c1[nH]c2ccc(F)cc2c2c1CCC2",
"reactionStepId": "sa_f56d85ab3a761aa209ed392f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f56d85ab3a761aa209ed392f",
"reactionHash": "5bd4090f6326a44e565c14c6ed1d0d2bfc99be18cd9d1c2677aa3112bed56a9d"
},
"children": [
{
"id": "20363",
"routeId": "sa_8c9ed291ee9ca661376cffdd",
"moleculeId": "sa_c6520a37a9abb666fe7ee642",
"parentId": "20362",
"isLeaf": true,
"molecule": {
"id": "sa_c6520a37a9abb666fe7ee642",
"inchikey": "DSVGFKBFFICWLZ-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc(F)cc1"
},
"smiles": "O=C=Nc1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20364",
"routeId": "sa_8c9ed291ee9ca661376cffdd",
"moleculeId": "sa_af9792841fa4ac7ba8757c35",
"parentId": "20362",
"isLeaf": true,
"molecule": {
"id": "sa_af9792841fa4ac7ba8757c35",
"inchikey": "VAPOFMGACKUWCI-UHFFFAOYSA-N",
"smiles": "C1=C(N2CCOCC2)CCC1"
},
"smiles": "C1=C(N2CCOCC2)CCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}