Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChiKey
HZUDTCVRIUEEQU-FQJIPJFPSA-N
Route Signature
3d3662ae7346146423d72ceaef171baf8aae633b8e628fe919617efd43e9233f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt1p00w2xvddli6iitcb",
"signature": "3d3662ae7346146423d72ceaef171baf8aae633b8e628fe919617efd43e9233f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt1p00w1xvddtq57y5vm",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-075/190",
"moleculeId": "m8uvhgikcrwqjzev993jid8k",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "m8uvhgikcrwqjzev993jid8k",
"inchikey": "HZUDTCVRIUEEQU-FQJIPJFPSA-N",
"smiles": "CN(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1q00w3xvdda8std319",
"routeId": "cmisbzt1p00w2xvddli6iitcb",
"moleculeId": "m8uvhgikcrwqjzev993jid8k",
"parentId": null,
"reactionStepId": "p0e4tq9728k9528fjkhakom6",
"isLeaf": false,
"molecule": {
"id": "m8uvhgikcrwqjzev993jid8k",
"inchikey": "HZUDTCVRIUEEQU-FQJIPJFPSA-N",
"smiles": "CN(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"
},
"reactionStep": {
"id": "p0e4tq9728k9528fjkhakom6",
"reactionHash": "c89a3fb16e8071e0d7f955a01e113b163645d284fb34eff9792bb0f0facf9710",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1q00w4xvddv2ilkuv7",
"routeId": "cmisbzt1p00w2xvddli6iitcb",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisbzt1q00w3xvdda8std319",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1q00w5xvddws24ej18",
"routeId": "cmisbzt1p00w2xvddli6iitcb",
"moleculeId": "xq0k7mnigwlk9h973556k9f2",
"parentId": "cmisbzt1q00w3xvdda8std319",
"reactionStepId": "gebbscq1ix714sgtqf9tl8z2",
"isLeaf": false,
"molecule": {
"id": "xq0k7mnigwlk9h973556k9f2",
"inchikey": "SIHFFPMAENZEHO-CPDXTSBQSA-N",
"smiles": "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC1CC1"
},
"reactionStep": {
"id": "gebbscq1ix714sgtqf9tl8z2",
"reactionHash": "fbd9aa49b74285c9315f6b2e8741365065ae743b3a6677dcef23aaf956c6387d",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1q00w6xvddeb3x6m3o",
"routeId": "cmisbzt1p00w2xvddli6iitcb",
"moleculeId": "d3xfx5e3iz9gbh1z82zo8fd3",
"parentId": "cmisbzt1q00w5xvddws24ej18",
"reactionStepId": "x47235z9vrjvgo95jbmvliq3",
"isLeaf": false,
"molecule": {
"id": "d3xfx5e3iz9gbh1z82zo8fd3",
"inchikey": "PLPLUMKFAJMBIN-BLQWBTBKSA-N",
"smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NC3CC3)CC[C@@H]12"
},
"reactionStep": {
"id": "x47235z9vrjvgo95jbmvliq3",
"reactionHash": "0517cee71d8b0dc540d7507d72a18a8149b19e4fff14c8623316da94cb2ac3d2",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1q00w7xvddqyovs3np",
"routeId": "cmisbzt1p00w2xvddli6iitcb",
"moleculeId": "s9qa4xrn3jy27rtn52bctrfp",
"parentId": "cmisbzt1q00w6xvddeb3x6m3o",
"reactionStepId": "tm9raki5dtvpd5iogkaur0hg",
"isLeaf": false,
"molecule": {
"id": "s9qa4xrn3jy27rtn52bctrfp",
"inchikey": "FMGSKLZLMKYGDP-USOAJAOKSA-N",
"smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12"
},
"reactionStep": {
"id": "tm9raki5dtvpd5iogkaur0hg",
"reactionHash": "e7bf24f2f152847b134aab9c0d7390e7b766ff5c8db2d738e5d6f9d8a0c8558d",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1r00w9xvdd3sfdegca",
"routeId": "cmisbzt1p00w2xvddli6iitcb",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzt1q00w7xvddqyovs3np",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1r00waxvdd7o96dap4",
"routeId": "cmisbzt1p00w2xvddli6iitcb",
"moleculeId": "fedzlfe84vchvbbc03mg1fis",
"parentId": "cmisbzt1q00w7xvddqyovs3np",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fedzlfe84vchvbbc03mg1fis",
"inchikey": "GZOSMCIZMLWJML-VJLLXTKPSA-N",
"smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt1q00w8xvddxr2yz3vx",
"routeId": "cmisbzt1p00w2xvddli6iitcb",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisbzt1q00w6xvddeb3x6m3o",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}