Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nccc1[C@]12CCCC[C@H]1OC(=O)O2
InChiKey
GGMUNNQGUYBPFI-MWLCHTKSSA-N
Route Signature
2f08dcc73d183bce00e84b3dee8fdb3de6e1d62ae6f7e5af1f600d7a5ca15417
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt8401oaxvddjg6sw9y2",
"signature": "2f08dcc73d183bce00e84b3dee8fdb3de6e1d62ae6f7e5af1f600d7a5ca15417",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt8401o9xvddpk5jgvct",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-143/190",
"moleculeId": "l2kpi69s5bwb9s17sfcxbqof",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "l2kpi69s5bwb9s17sfcxbqof",
"inchikey": "GGMUNNQGUYBPFI-MWLCHTKSSA-N",
"smiles": "Cn1nccc1[C@]12CCCC[C@H]1OC(=O)O2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt8401obxvddxyrs4xss",
"routeId": "cmisbzt8401oaxvddjg6sw9y2",
"moleculeId": "l2kpi69s5bwb9s17sfcxbqof",
"parentId": null,
"reactionStepId": "ze6nnqnejutie9o1a27k6tv7",
"isLeaf": false,
"molecule": {
"id": "l2kpi69s5bwb9s17sfcxbqof",
"inchikey": "GGMUNNQGUYBPFI-MWLCHTKSSA-N",
"smiles": "Cn1nccc1[C@]12CCCC[C@H]1OC(=O)O2"
},
"reactionStep": {
"id": "ze6nnqnejutie9o1a27k6tv7",
"reactionHash": "f5defe9abec59955da95f3e3aecbe26e7d1ba9973ee0f16a7bd07b3fd39f8f02",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8401ocxvddrrha2qjx",
"routeId": "cmisbzt8401oaxvddjg6sw9y2",
"moleculeId": "ecjhyvqppuno6egdgllb5xj0",
"parentId": "cmisbzt8401obxvddxyrs4xss",
"reactionStepId": "n46luema4hbnz17kr9llqavn",
"isLeaf": false,
"molecule": {
"id": "ecjhyvqppuno6egdgllb5xj0",
"inchikey": "DLEFKKNQCWLKPT-NXEZZACHSA-N",
"smiles": "Cn1nccc1[C@]1(O)CCCC[C@H]1O"
},
"reactionStep": {
"id": "n46luema4hbnz17kr9llqavn",
"reactionHash": "eebf744154893fd65d06edac8905ac10ec814c0a9cfc565b054562495e89840a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8501oexvddjvope3sq",
"routeId": "cmisbzt8401oaxvddjg6sw9y2",
"moleculeId": "b3x8lyy1sqodb5vpxh98464p",
"parentId": "cmisbzt8401ocxvddrrha2qjx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b3x8lyy1sqodb5vpxh98464p",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8501ofxvddlx79hix0",
"routeId": "cmisbzt8401oaxvddjg6sw9y2",
"moleculeId": "bpyqafn1ienqx9sjhbufce2o",
"parentId": "cmisbzt8401ocxvddrrha2qjx",
"reactionStepId": "csbqjbtwr2no5bq0vwkk8mm8",
"isLeaf": false,
"molecule": {
"id": "bpyqafn1ienqx9sjhbufce2o",
"inchikey": "OBIXNGGXFMTENC-UHFFFAOYSA-N",
"smiles": "Cn1nccc1C1=CCCCC1"
},
"reactionStep": {
"id": "csbqjbtwr2no5bq0vwkk8mm8",
"reactionHash": "da99131eb7410d910142bb4861bd8c218f848d09079c1b67ef4ccd729873a59b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8501ohxvdde22pzh6k",
"routeId": "cmisbzt8401oaxvddjg6sw9y2",
"moleculeId": "dgstxnhwlt3nfbcz30phhoc5",
"parentId": "cmisbzt8501ofxvddlx79hix0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dgstxnhwlt3nfbcz30phhoc5",
"inchikey": "CZFBWOCAGHHASE-UHFFFAOYSA-N",
"smiles": "Cn1nccc1C1(O)CCCCC1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt8501ogxvddh50ds791",
"routeId": "cmisbzt8401oaxvddjg6sw9y2",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzt8401ocxvddrrha2qjx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt8501odxvdd4nv0n4r4",
"routeId": "cmisbzt8401oaxvddjg6sw9y2",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisbzt8401obxvddxyrs4xss",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"reactionStep": null,
"children": []
}
]
}
}