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
843f9d768c921713a29ce8f8243e1d6825524a7d2485c15f8984486ebb39d6c8
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztby027exvddvo9r8y6b",
"signature": "843f9d768c921713a29ce8f8243e1d6825524a7d2485c15f8984486ebb39d6c8",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbztby027dxvddae2wbv7n",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-186/190",
"moleculeId": "po5e9896f06bikw7i2xizd15",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "po5e9896f06bikw7i2xizd15",
"inchikey": "SJEDGBZMJTUDPB-UHFFFAOYSA-N",
"smiles": "NC1=Nc2ccc(F)cc2C2CCCC12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztbz027fxvdd1owiye2i",
"routeId": "cmisbztby027exvddvo9r8y6b",
"moleculeId": "po5e9896f06bikw7i2xizd15",
"parentId": null,
"reactionStepId": "ekhlzds65z8wc4xlzlgul25m",
"isLeaf": false,
"molecule": {
"id": "po5e9896f06bikw7i2xizd15",
"inchikey": "SJEDGBZMJTUDPB-UHFFFAOYSA-N",
"smiles": "NC1=Nc2ccc(F)cc2C2CCCC12"
},
"reactionStep": {
"id": "ekhlzds65z8wc4xlzlgul25m",
"reactionHash": "4fc7e6b8e2fb457a5ae026a87f3e7738a0fc433d0de0fc0c3ad5542c6d76e922",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbz027gxvddddef3co9",
"routeId": "cmisbztby027exvddvo9r8y6b",
"moleculeId": "hy7ybb3dshxe7k7cja50pl72",
"parentId": "cmisbztbz027fxvdd1owiye2i",
"reactionStepId": "qyztn5jupuzafq0kw07c18zf",
"isLeaf": false,
"molecule": {
"id": "hy7ybb3dshxe7k7cja50pl72",
"inchikey": "VDLGJPOFMFAUHK-UHFFFAOYSA-N",
"smiles": "Fc1ccc2c(c1)C1CCCC1C(=S)N2"
},
"reactionStep": {
"id": "qyztn5jupuzafq0kw07c18zf",
"reactionHash": "403f7f35019167a2446d5197e62fa82b9d4ce0ee87e08c5615bdcc51c1abf839",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbz027ixvddddpuorvv",
"routeId": "cmisbztby027exvddvo9r8y6b",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisbztbz027gxvddddef3co9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztbz027jxvddqxefbhcm",
"routeId": "cmisbztby027exvddvo9r8y6b",
"moleculeId": "hwdojdk81uvjwsacoampgqjs",
"parentId": "cmisbztbz027gxvddddef3co9",
"reactionStepId": "iq6kbece4mta3l6gd5xvywlu",
"isLeaf": false,
"molecule": {
"id": "hwdojdk81uvjwsacoampgqjs",
"inchikey": "NXJMAHSWVWLXHB-UHFFFAOYSA-N",
"smiles": "O=C1Nc2ccc(F)cc2C2CCCC12"
},
"reactionStep": {
"id": "iq6kbece4mta3l6gd5xvywlu",
"reactionHash": "7011cab911c640b56379b5641c76dba9c50c2f6bbef4fecedbdb6deb44ca61f6",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbz027kxvdd0ldj38js",
"routeId": "cmisbztby027exvddvo9r8y6b",
"moleculeId": "l8mqjdwtb6kh0kv64mu3l8os",
"parentId": "cmisbztbz027jxvddqxefbhcm",
"reactionStepId": "oymzm5uqoo5380zkxbij41ht",
"isLeaf": false,
"molecule": {
"id": "l8mqjdwtb6kh0kv64mu3l8os",
"inchikey": "AIUAHMHSCNOLPV-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2ccc(F)cc2c2c1CCC2"
},
"reactionStep": {
"id": "oymzm5uqoo5380zkxbij41ht",
"reactionHash": "5bd4090f6326a44e565c14c6ed1d0d2bfc99be18cd9d1c2677aa3112bed56a9d",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbz027lxvdd57jrrc4a",
"routeId": "cmisbztby027exvddvo9r8y6b",
"moleculeId": "s9qty6fdg2oc62x1zv0utt32",
"parentId": "cmisbztbz027kxvdd0ldj38js",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s9qty6fdg2oc62x1zv0utt32",
"inchikey": "VAPOFMGACKUWCI-UHFFFAOYSA-N",
"smiles": "C1=C(N2CCOCC2)CCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztc0027mxvddd2u2zszy",
"routeId": "cmisbztby027exvddvo9r8y6b",
"moleculeId": "ss5gocpk38v7dkzm1w9yfrd3",
"parentId": "cmisbztbz027kxvdd0ldj38js",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ss5gocpk38v7dkzm1w9yfrd3",
"inchikey": "DSVGFKBFFICWLZ-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc(F)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbztbz027hxvddq5isup8h",
"routeId": "cmisbztby027exvddvo9r8y6b",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbztbz027fxvdd1owiye2i",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
}