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 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00kd03iv19dd1mt8ytpy",
"signature": "54f700bc8ff20c189cbb2082fe47868f245360dcd3612644a7eb9318b71f004c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00kd03iu19ddkq69mw4f",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"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": 1
},
"rootNode": {
"id": "cmisc00ke03iw19ddn1pzkvsl",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"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": "cmisc00ke03ix19ddfkm2p7yz",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "zunzjpkhftkt9p5bpr3i0cnn",
"parentId": "cmisc00ke03iw19ddn1pzkvsl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zunzjpkhftkt9p5bpr3i0cnn",
"inchikey": "STSCVKRWJPWALQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)(F)F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ke03iy19dd0i1825m9",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "c03pko11o5f52nr8wzr38c9a",
"parentId": "cmisc00ke03iw19ddn1pzkvsl",
"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": "cmisc00ke03iz19ddvnuqrx6e",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc00ke03iy19dd0i1825m9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ke03j019dd9qxgv6ty",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "zeo91wrsd7dhmf0jfblp13sw",
"parentId": "cmisc00ke03iy19dd0i1825m9",
"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": "cmisc00ke03j119ddbzcn25o7",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc00ke03j019dd9qxgv6ty",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ke03j219ddvaxg0wpj",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "v5nvgn635m0u0l614qrro8mz",
"parentId": "cmisc00ke03j019dd9qxgv6ty",
"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": "cmisc00ke03j319ddmyeg4dgl",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "dzvfn2qmkwir8ucc7txq11vt",
"parentId": "cmisc00ke03j219ddvaxg0wpj",
"reactionStepId": "eleowhlnb3hkcuo4qirafhb4",
"isLeaf": false,
"molecule": {
"id": "dzvfn2qmkwir8ucc7txq11vt",
"inchikey": "SFBUWLLIFJURHG-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Cl)c2c(c1)OCO2"
},
"reactionStep": {
"id": "eleowhlnb3hkcuo4qirafhb4",
"reactionHash": "88cf3fd5f33523dbf688b7e98d6f9352c067ff85126c1e22e4ae3fca230139de",
"template": null,
"metadata": "{\"ID\":\"US20150087509A1;0761;1668364\",\"rsmi\":\"CN(C)[CH:8]=O.[O:1]=[CH:2][c:3]1[cH:4][c:5]([OH:9])[c:6]([OH:7])[c:10]([Cl:11])[cH:12]1>O.O=C(O)O.[Cs+].[Cs+]>[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\"}"
},
"children": [
{
"id": "cmisc00kf03j419ddk4xfrw07",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc00ke03j319ddmyeg4dgl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00kf03j519ddccr65bwe",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "de6p3d1uy1x7o7jfm2n2996u",
"parentId": "cmisc00ke03j319ddmyeg4dgl",
"reactionStepId": "wnh95dvflpmggx08tk2w02wd",
"isLeaf": false,
"molecule": {
"id": "de6p3d1uy1x7o7jfm2n2996u",
"inchikey": "RNNPYEYJHJEDLU-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(O)c(O)c(Cl)c1"
},
"reactionStep": {
"id": "wnh95dvflpmggx08tk2w02wd",
"reactionHash": "5fcfca4d4894b1f5a534e42b0a39ed242645ee95bb68a15544f389ffa65da0cf",
"template": null,
"metadata": "{\"ID\":\"US20040106795A1;0101;160494\",\"rsmi\":\"C[O:10][c:9]1[c:7]([OH:8])[c:5]([Cl:6])[cH:4][c:3]([CH:2]=[O:1])[cH:11]1>BrB(Br)Br.ClCCl>[O:1]=[CH:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([OH:8])[c:9]([OH:10])[cH:11]1\"}"
},
"children": [
{
"id": "cmisc00kf03j619ddeu8owr8z",
"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "n59oraa50dq0ylodrw8yw7a3",
"parentId": "cmisc00kf03j519ddccr65bwe",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "n59oraa50dq0ylodrw8yw7a3",
"inchikey": "ONIVKFDMLVBDRK-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)cc(Cl)c1O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}