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 Signature
ad5687ea0bf399207b49ed1eb899bbc58d2176298469f94ae2353628a8ebf787
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszk00naxvdduh8whewv",
"signature": "ad5687ea0bf399207b49ed1eb899bbc58d2176298469f94ae2353628a8ebf787",
"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,
"reactionStepId": "a8a1gxklcf6f9qhxix5pctma",
"isLeaf": false,
"molecule": {
"id": "bvzy40jzddfgec962mkbqwc2",
"inchikey": "NJURXWRXDXNGMB-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12"
},
"reactionStep": {
"id": "a8a1gxklcf6f9qhxix5pctma",
"reactionHash": "4409e14b20b2ae123c6576ee38df2e1f3d7f7642da1964809035912bfa99b713",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszl00ncxvddzwsm2iin",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "eytssi6wslf1iqpj2nk5lh3x",
"parentId": "cmisbzszl00nbxvddse77spya",
"reactionStepId": "fqas93f9jvcqsqxldb21wzrb",
"isLeaf": false,
"molecule": {
"id": "eytssi6wslf1iqpj2nk5lh3x",
"inchikey": "DFDPJXOINXUEEL-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12"
},
"reactionStep": {
"id": "fqas93f9jvcqsqxldb21wzrb",
"reactionHash": "a6a57cb76e97f6d53cedb2847f0ff816cb26ff6891f8c5f3aa08574d49b0de63",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszl00nexvddwhdz7e04",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "t2r7fu3iw8e0p64c65ochf6t",
"parentId": "cmisbzszl00ncxvddzwsm2iin",
"reactionStepId": "nl4q88teil6bnq7gnnk8rel0",
"isLeaf": false,
"molecule": {
"id": "t2r7fu3iw8e0p64c65ochf6t",
"inchikey": "MHZGQPRFDTVCET-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc12"
},
"reactionStep": {
"id": "nl4q88teil6bnq7gnnk8rel0",
"reactionHash": "39bb10f7662c259c566585af7e78c8ef837ac1db4f0d585866b7d9b52ba40f38",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszm00ngxvddvakfgs6l",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "bmbujsgigze2ndptv738thdh",
"parentId": "cmisbzszl00nexvddwhdz7e04",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bmbujsgigze2ndptv738thdh",
"inchikey": "KEQGZUUPPQEDPF-UHFFFAOYSA-N",
"smiles": "CC1(C)C(=O)N(Cl)C(=O)N1Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzszm00nhxvddxkwb3hop",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "ot2pxjvlvnm5qui4gj2znlny",
"parentId": "cmisbzszl00nexvddwhdz7e04",
"reactionStepId": "pce77f64ujrgls60u6c44ofx",
"isLeaf": false,
"molecule": {
"id": "ot2pxjvlvnm5qui4gj2znlny",
"inchikey": "MKFNXCPFTLNNBT-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(SCc3ccccc3)ccc12"
},
"reactionStep": {
"id": "pce77f64ujrgls60u6c44ofx",
"reactionHash": "11ea176bee566b7a2946c24be1b7a98a4e871b0368b21a91795d95b53379ca65",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszm00nkxvdddz39uau2",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "vq006f509wogu0y89phlstlu",
"parentId": "cmisbzszm00nhxvddxkwb3hop",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vq006f509wogu0y89phlstlu",
"inchikey": "SLRIEQNHQFNFJT-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(F)cc1B(O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzszm00nlxvdd8cfq4b6m",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "qcp9vcu1alb78uibjwvg5u5a",
"parentId": "cmisbzszm00nhxvddxkwb3hop",
"reactionStepId": "rqzoeme0abbb0su6tylwiqth",
"isLeaf": false,
"molecule": {
"id": "qcp9vcu1alb78uibjwvg5u5a",
"inchikey": "WBCXFPJKBQSZJU-UHFFFAOYSA-N",
"smiles": "Clc1nncc2cc(SCc3ccccc3)ccc12"
},
"reactionStep": {
"id": "rqzoeme0abbb0su6tylwiqth",
"reactionHash": "9788aee61daa593ceaa6ad862b07d2be9fbf9935fd89cda32ac2819c8fdfbbf7",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszm00nmxvdd25ildrb2",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "rkqi1ujw9lbnszvp6ens2hda",
"parentId": "cmisbzszm00nlxvdd8cfq4b6m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rkqi1ujw9lbnszvp6ens2hda",
"inchikey": "GHENEHYQUQKATD-UHFFFAOYSA-N",
"smiles": "Clc1nncc2cc(Br)ccc12"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzszn00nnxvddy050osuc",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "uchpzsrt048q3h1erz1nl6u2",
"parentId": "cmisbzszm00nlxvdd8cfq4b6m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uchpzsrt048q3h1erz1nl6u2",
"inchikey": "UENWRTRMUIOCKN-UHFFFAOYSA-N",
"smiles": "SCc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzszm00nixvdd6ctw1nif",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzszl00nexvddwhdz7e04",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzszm00njxvddw49v0nly",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "h8jh9srxf98aam34ctz7prif",
"parentId": "cmisbzszl00nexvddwhdz7e04",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h8jh9srxf98aam34ctz7prif",
"inchikey": "XBNGYFFABRKICK-UHFFFAOYSA-N",
"smiles": "Oc1c(F)c(F)c(F)c(F)c1F"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzszm00nfxvdduyx5tjxf",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "luai8sdxe070y9pzzcjvusty",
"parentId": "cmisbzszl00ncxvddzwsm2iin",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "luai8sdxe070y9pzzcjvusty",
"inchikey": "RHFWLPWDOYJEAL-UHFFFAOYSA-N",
"smiles": "Nc1ccon1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzszl00ndxvddqztu263m",
"routeId": "cmisbzszk00naxvdduh8whewv",
"moleculeId": "i0rb8muewlxzqks0evs0sfn8",
"parentId": "cmisbzszl00nbxvddse77spya",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i0rb8muewlxzqks0evs0sfn8",
"inchikey": "WOAORAPRPVIATR-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(C(F)(F)F)c1"
},
"reactionStep": null,
"children": []
}
]
}
}