Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1cc(-c2ccccc2)n[nH]1
InChiKey
ZINAXCADGGRCEN-UHFFFAOYSA-N
Route Signature
087dbafb0bec7944a077b655c085dc55e0da5eb661c27941d9c4dc7876f8835d
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsvz009bxvddhzr12uzu",
"signature": "087dbafb0bec7944a077b655c085dc55e0da5eb661c27941d9c4dc7876f8835d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzsvz009axvdd6hv2kvby",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-023/190",
"moleculeId": "k2v2j8rfgjf8jj4aahiprlvw",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "k2v2j8rfgjf8jj4aahiprlvw",
"inchikey": "ZINAXCADGGRCEN-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1cc(-c2ccccc2)n[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsw0009cxvddj93vmay6",
"routeId": "cmisbzsvz009bxvddhzr12uzu",
"moleculeId": "k2v2j8rfgjf8jj4aahiprlvw",
"parentId": null,
"reactionStepId": "kpv52smdxz8dcs6scqp7xb0x",
"isLeaf": false,
"molecule": {
"id": "k2v2j8rfgjf8jj4aahiprlvw",
"inchikey": "ZINAXCADGGRCEN-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1cc(-c2ccccc2)n[nH]1"
},
"reactionStep": {
"id": "kpv52smdxz8dcs6scqp7xb0x",
"reactionHash": "26b61f3855921b986404cf50374f0cb49fd111dace2b67d6ed37c317cad8834c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsw0009dxvddt6yj77dm",
"routeId": "cmisbzsvz009bxvddhzr12uzu",
"moleculeId": "wb6w0jwbdaatrxllxh3isvvb",
"parentId": "cmisbzsw0009cxvddj93vmay6",
"reactionStepId": "lbs4haiwgoqbzz5cof6zxvzl",
"isLeaf": false,
"molecule": {
"id": "wb6w0jwbdaatrxllxh3isvvb",
"inchikey": "HIERACINAHKHJR-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21N"
},
"reactionStep": {
"id": "lbs4haiwgoqbzz5cof6zxvzl",
"reactionHash": "18d06b6c6c13b83bbae46fd73e51fd95789bba9e36276426ceba7141d3ba1856",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsw1009fxvddxd0wbi94",
"routeId": "cmisbzsvz009bxvddhzr12uzu",
"moleculeId": "iuogtr25tk3dn348ka8aein9",
"parentId": "cmisbzsw0009dxvddt6yj77dm",
"reactionStepId": "sd7kcu356uvcrtu4gp0dwfwp",
"isLeaf": false,
"molecule": {
"id": "iuogtr25tk3dn348ka8aein9",
"inchikey": "CKVQQKPONPHSRP-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21Cl"
},
"reactionStep": {
"id": "sd7kcu356uvcrtu4gp0dwfwp",
"reactionHash": "817dbf26b8ec0895e57da1984f1b9fb1fa77ce19ca86c21ef42c2d5f77e4f446",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsw1009hxvdddhjqfnin",
"routeId": "cmisbzsvz009bxvddhzr12uzu",
"moleculeId": "g9nvqe4mn1g0qu0u0vurd77j",
"parentId": "cmisbzsw1009fxvddxd0wbi94",
"reactionStepId": "qpmyhlrf3nrj74c0l072hcs3",
"isLeaf": false,
"molecule": {
"id": "g9nvqe4mn1g0qu0u0vurd77j",
"inchikey": "MTLDSCJATRXZIU-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21O"
},
"reactionStep": {
"id": "qpmyhlrf3nrj74c0l072hcs3",
"reactionHash": "e4c8010c27ab1a71d20aad6a4a2b814e1bda9d0b5440544286d07ab7c6a5fe5b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsw1009jxvdd0bjehaf4",
"routeId": "cmisbzsvz009bxvddhzr12uzu",
"moleculeId": "x48tuqykm5qhhwkpu7refdtm",
"parentId": "cmisbzsw1009hxvdddhjqfnin",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x48tuqykm5qhhwkpu7refdtm",
"inchikey": "VLJSLTNSFSOYQR-UHFFFAOYSA-N",
"smiles": "CC(C)c1cccc(O)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsw2009kxvddw5gsmb9c",
"routeId": "cmisbzsvz009bxvddhzr12uzu",
"moleculeId": "mfrx9qirroy9oq374fdsrxru",
"parentId": "cmisbzsw1009hxvdddhjqfnin",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mfrx9qirroy9oq374fdsrxru",
"inchikey": "FEMOMIGRRWSMCU-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)C1(O)O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsw1009ixvdd8d6mn7g3",
"routeId": "cmisbzsvz009bxvddhzr12uzu",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisbzsw1009fxvddxd0wbi94",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsw1009gxvddktqr8zbp",
"routeId": "cmisbzsvz009bxvddhzr12uzu",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzsw0009dxvddt6yj77dm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsw1009exvdddvw4umi0",
"routeId": "cmisbzsvz009bxvddhzr12uzu",
"moleculeId": "flt4iunorqmg5ry188tbt4z1",
"parentId": "cmisbzsw0009cxvddj93vmay6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "flt4iunorqmg5ry188tbt4z1",
"inchikey": "QBPUOAJBMXXBNU-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2ccccc2)[nH]n1"
},
"reactionStep": null,
"children": []
}
]
}
}