Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(C(=O)C(F)(F)F)c1cc(Cl)c2c(c1)OCO2
InChiKey
YUWFDKITNBUSES-UHFFFAOYSA-N
Route Signature
54f700bc8ff20c189cbb2082fe47868f245360dcd3612644a7eb9318b71f004c
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d9q02fqa8ddiy1a8jb5",
"signature": "29d31ad90606d53149c589a108f756ccccfdf599a19ec42037877a76659bc0e2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d9o02fea8ddgfcdot0q",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00579",
"moleculeId": "topawip74miq0lziy10l0x5s",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "topawip74miq0lziy10l0x5s",
"inchikey": "YUWFDKITNBUSES-UHFFFAOYSA-N",
"smiles": "N#CC(C(=O)C(F)(F)F)c1cc(Cl)c2c(c1)OCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d9r02fra8ddzoz5cpy0",
"routeId": "cmisc0d9q02fqa8ddiy1a8jb5",
"moleculeId": "topawip74miq0lziy10l0x5s",
"parentId": null,
"reactionStepId": "s3xk2sx19vsh5rs969yxq73r",
"isLeaf": false,
"molecule": {
"id": "topawip74miq0lziy10l0x5s",
"inchikey": "YUWFDKITNBUSES-UHFFFAOYSA-N",
"smiles": "N#CC(C(=O)C(F)(F)F)c1cc(Cl)c2c(c1)OCO2"
},
"reactionStep": {
"id": "s3xk2sx19vsh5rs969yxq73r",
"reactionHash": "c1e8449ed7cccddcac4a1e2b98c05d0fa812a06b5236f352e38a9cac0f6237b2",
"template": null,
"metadata": "{\"ID\":\"US20150087509A1;0768;1668368\",\"rsmi\":\"CCO[C:4](=[O:5])[C:6]([F:7])([F:8])[F:9].[N:1]#[C:2][CH2:3][c:10]1[cH:11][c:12]2[c:13]([c:17]([Cl:18])[cH:19]1)[O:14][CH2:15][O:16]2>CCO.[Na]>[N:1]#[C:2][CH:3]([C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[c:10]1[cH:11][c:12]2[c:13]([c:17]([Cl:18])[cH:19]1)[O:14][CH2:15][O:16]2\"}"
},
"children": [
{
"id": "cmisc0d9r02fsa8dd4c3ni0kf",
"routeId": "cmisc0d9q02fqa8ddiy1a8jb5",
"moleculeId": "zunzjpkhftkt9p5bpr3i0cnn",
"parentId": "cmisc0d9r02fra8ddzoz5cpy0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zunzjpkhftkt9p5bpr3i0cnn",
"inchikey": "STSCVKRWJPWALQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)(F)F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d9r02fta8ddkvbxbccb",
"routeId": "cmisc0d9q02fqa8ddiy1a8jb5",
"moleculeId": "c03pko11o5f52nr8wzr38c9a",
"parentId": "cmisc0d9r02fra8ddzoz5cpy0",
"reactionStepId": "nc43ai637ovkb4qjta8f3vls",
"isLeaf": false,
"molecule": {
"id": "c03pko11o5f52nr8wzr38c9a",
"inchikey": "PXUBPCCTTIRYOV-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(Cl)c2c(c1)OCO2"
},
"reactionStep": {
"id": "nc43ai637ovkb4qjta8f3vls",
"reactionHash": "c97c601e06fae41a9449413f6155051e966f1d50772e189a594b0441d44c74c8",
"template": null,
"metadata": "{\"ID\":\"US20150087509A1;0766;1668367\",\"rsmi\":\"Cl[CH2:3][c:4]1[cH:5][c:6]2[c:7]([c:11]([Cl:12])[cH:13]1)[O:8][CH2:9][O:10]2.[N:1]#[CH:2]>CS(C)=O.O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]2[c:7]([c:11]([Cl:12])[cH:13]1)[O:8][CH2:9][O:10]2\"}"
},
"children": [
{
"id": "cmisc0d9r02fua8ddpuh4sv8d",
"routeId": "cmisc0d9q02fqa8ddiy1a8jb5",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0d9r02fta8ddkvbxbccb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d9r02fva8ddyembwp12",
"routeId": "cmisc0d9q02fqa8ddiy1a8jb5",
"moleculeId": "zeo91wrsd7dhmf0jfblp13sw",
"parentId": "cmisc0d9r02fta8ddkvbxbccb",
"reactionStepId": "mcdjh6fda4otnxnfwgegmez6",
"isLeaf": false,
"molecule": {
"id": "zeo91wrsd7dhmf0jfblp13sw",
"inchikey": "HIBLZHMSBAYVEO-UHFFFAOYSA-N",
"smiles": "ClCc1cc(Cl)c2c(c1)OCO2"
},
"reactionStep": {
"id": "mcdjh6fda4otnxnfwgegmez6",
"reactionHash": "7ad73cb5ee4d3392f77bcd8ad2289e412751110ff025b434ff2d4675334bd77c",
"template": null,
"metadata": "{\"ID\":\"US20150087509A1;0764;1668366\",\"rsmi\":\"O=S(Cl)[Cl:1].O[CH2:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2>ClCCl>[Cl:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2\"}"
},
"children": [
{
"id": "cmisc0d9r02fwa8ddh8zuvnsv",
"routeId": "cmisc0d9q02fqa8ddiy1a8jb5",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0d9r02fva8ddyembwp12",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d9r02fxa8dd27i4rlln",
"routeId": "cmisc0d9q02fqa8ddiy1a8jb5",
"moleculeId": "v5nvgn635m0u0l614qrro8mz",
"parentId": "cmisc0d9r02fva8ddyembwp12",
"reactionStepId": "axa5mz5dq1fldd7t1ymmdaot",
"isLeaf": false,
"molecule": {
"id": "v5nvgn635m0u0l614qrro8mz",
"inchikey": "FSWCGDRZCGPHEH-UHFFFAOYSA-N",
"smiles": "OCc1cc(Cl)c2c(c1)OCO2"
},
"reactionStep": {
"id": "axa5mz5dq1fldd7t1ymmdaot",
"reactionHash": "d3f726f46cac01004b93807c374741ca3ada17373e534f26a74d3140e13d6013",
"template": null,
"metadata": "{\"ID\":\"US20150087509A1;0763;1668365\",\"rsmi\":\"[O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2>C1CCOC1.B.Cl.N.[Na+]>[OH:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2\"}"
},
"children": [
{
"id": "cmisc0d9s02fya8ddqid6nle2",
"routeId": "cmisc0d9q02fqa8ddiy1a8jb5",
"moleculeId": "dzvfn2qmkwir8ucc7txq11vt",
"parentId": "cmisc0d9r02fxa8dd27i4rlln",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dzvfn2qmkwir8ucc7txq11vt",
"inchikey": "SFBUWLLIFJURHG-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Cl)c2c(c1)OCO2"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}