Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChiKey
NJURXWRXDXNGMB-UHFFFAOYSA-N
Route Content Hash
310f846126a7d052d0e0d5efa8abec0b1ce4be4ed6068870da9343ce66728f49
Route Signature
ad5687ea0bf399207b49ed1eb899bbc58d2176298469f94ae2353628a8ebf787
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszk00naxvdduh8whewv",
"signature": "ad5687ea0bf399207b49ed1eb899bbc58d2176298469f94ae2353628a8ebf787",
"contentHash": "310f846126a7d052d0e0d5efa8abec0b1ce4be4ed6068870da9343ce66728f49",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzszk00n9xvdddbfydm2v",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-054/190",
"moleculeId": "bvzy40jzddfgec962mkbqwc2",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "bvzy40jzddfgec962mkbqwc2",
"inchikey": "NJURXWRXDXNGMB-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzszl00nbxvddse77spya",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "bvzy40jzddfgec962mkbqwc2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bvzy40jzddfgec962mkbqwc2",
"inchikey": "NJURXWRXDXNGMB-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{}",
"molecule": {
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"inchikey": "DFDPJXOINXUEEL-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12"
},
"children": [
{
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"moleculeId": "t2r7fu3iw8e0p64c65ochf6t",
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"molecule": {
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"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc12"
},
"children": [
{
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"moleculeId": "bmbujsgigze2ndptv738thdh",
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"molecule": {
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"smiles": "CC1(C)C(=O)N(Cl)C(=O)N1Cl"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(SCc3ccccc3)ccc12"
},
"children": [
{
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"moleculeId": "vq006f509wogu0y89phlstlu",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "COc1cc(Br)c(F)cc1B(O)O"
},
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},
{
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"molecule": {
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"smiles": "Clc1nncc2cc(SCc3ccccc3)ccc12"
},
"children": [
{
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"molecule": {
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"inchikey": "GHENEHYQUQKATD-UHFFFAOYSA-N",
"smiles": "Clc1nncc2cc(Br)ccc12"
},
"children": []
},
{
"id": "cmisbzszn00nnxvddy050osuc",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "uchpzsrt048q3h1erz1nl6u2",
"parentId": "cmisbzszm00nlxvdd8cfq4b6m",
"isLeaf": true,
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"molecule": {
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"inchikey": "UENWRTRMUIOCKN-UHFFFAOYSA-N",
"smiles": "SCc1ccccc1"
},
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}
]
}
]
},
{
"id": "cmisbzszm00nixvdd6ctw1nif",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzszl00nexvddwhdz7e04",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisbzszm00njxvddw49v0nly",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "h8jh9srxf98aam34ctz7prif",
"parentId": "cmisbzszl00nexvddwhdz7e04",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h8jh9srxf98aam34ctz7prif",
"inchikey": "XBNGYFFABRKICK-UHFFFAOYSA-N",
"smiles": "Oc1c(F)c(F)c(F)c(F)c1F"
},
"children": []
}
]
},
{
"id": "cmisbzszm00nfxvdduyx5tjxf",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "luai8sdxe070y9pzzcjvusty",
"parentId": "cmisbzszl00ncxvddzwsm2iin",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "luai8sdxe070y9pzzcjvusty",
"inchikey": "RHFWLPWDOYJEAL-UHFFFAOYSA-N",
"smiles": "Nc1ccon1"
},
"children": []
}
]
},
{
"id": "cmisbzszl00ndxvddqztu263m",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "i0rb8muewlxzqks0evs0sfn8",
"parentId": "cmisbzszl00nbxvddse77spya",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "WOAORAPRPVIATR-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(C(F)(F)F)c1"
},
"children": []
}
]
}
}