Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CCc1cc(F)c2c(c1)OCO2
InChiKey
FOVHYKNKGPLBQY-UHFFFAOYSA-N
Route Signature
b667cdae2862fd290c808d30e6beeedd699ab8cbf083bc2a6cbfc04ce9900e7a
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d1j01cna8ddwr07egnr",
"signature": "912102e78e4628d1fcc5518dc36906fa65af1c1bf56bae074957487bfb2db406",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d1i01cka8ddghk1mamp",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06738",
"moleculeId": "o0krn4rnc7khdq34m2og2f7h",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o0krn4rnc7khdq34m2og2f7h",
"inchikey": "FOVHYKNKGPLBQY-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(F)c2c(c1)OCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0d1j01coa8ddi2bd5ylz",
"routeId": "cmisc0d1j01cna8ddwr07egnr",
"moleculeId": "o0krn4rnc7khdq34m2og2f7h",
"parentId": null,
"reactionStepId": "s1x1pr0mmhql4h8lbn3so62m",
"isLeaf": false,
"molecule": {
"id": "o0krn4rnc7khdq34m2og2f7h",
"inchikey": "FOVHYKNKGPLBQY-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(F)c2c(c1)OCO2"
},
"reactionStep": {
"id": "s1x1pr0mmhql4h8lbn3so62m",
"reactionHash": "207dcc597acc91f25ffd87fd66fa2cf41b5f73ff9d942d4b69cad3cfeb67a5cb",
"template": null,
"metadata": "{\"ID\":\"US20160271105A1;0434;1934873\",\"rsmi\":\"Cl[CH2:3][c:4]1[cH:5][c:6]2[c:7]([c:11]([F: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]([F:12])[cH:13]1)[O:8][CH2:9][O:10]2\"}"
},
"children": [
{
"id": "cmisc0d1j01cpa8ddal3vyhml",
"routeId": "cmisc0d1j01cna8ddwr07egnr",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0d1j01coa8ddi2bd5ylz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d1j01cqa8ddnxyex6hb",
"routeId": "cmisc0d1j01cna8ddwr07egnr",
"moleculeId": "s35hqjcvevc0dxzjy9sjps6s",
"parentId": "cmisc0d1j01coa8ddi2bd5ylz",
"reactionStepId": "ya1mm3id8xntmd3tqqfbckti",
"isLeaf": false,
"molecule": {
"id": "s35hqjcvevc0dxzjy9sjps6s",
"inchikey": "WOTGRYKCSXLUPJ-UHFFFAOYSA-N",
"smiles": "Fc1cc(CCl)cc2c1OCO2"
},
"reactionStep": {
"id": "ya1mm3id8xntmd3tqqfbckti",
"reactionHash": "d3d113362be2c252f2a1b680a49a5aec69b88d99bec8a1aaec74ff9255049dd9",
"template": null,
"metadata": "{\"ID\":\"US20160271105A1;0433;1934872\",\"rsmi\":\"O=S(Cl)[Cl:6].O[CH2:5][c:4]1[cH:3][c:2]([F:1])[c:9]2[c:8]([cH:7]1)[O:12][CH2:11][O:10]2>O=C(O)O.[Na+]>[F:1][c:2]1[cH:3][c:4]([CH2:5][Cl:6])[cH:7][c:8]2[c:9]1[O:10][CH2:11][O:12]2\"}"
},
"children": [
{
"id": "cmisc0d1k01cra8ddhapf0pzr",
"routeId": "cmisc0d1j01cna8ddwr07egnr",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0d1j01cqa8ddnxyex6hb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d1k01csa8ddp8zgmh07",
"routeId": "cmisc0d1j01cna8ddwr07egnr",
"moleculeId": "ol16c735q0lzqfhbhx1sbrw4",
"parentId": "cmisc0d1j01cqa8ddnxyex6hb",
"reactionStepId": "nt76gfluh80qxmt044o12r9b",
"isLeaf": false,
"molecule": {
"id": "ol16c735q0lzqfhbhx1sbrw4",
"inchikey": "NRLUSHXBTPUYEM-UHFFFAOYSA-N",
"smiles": "OCc1cc(F)c2c(c1)OCO2"
},
"reactionStep": {
"id": "nt76gfluh80qxmt044o12r9b",
"reactionHash": "a4318a61ff0706084d4dc0fcc9251324787ec0a7a37807a9140c771ed098e05f",
"template": null,
"metadata": "{\"ID\":\"US20160271105A1;0432;1934871\",\"rsmi\":\"[O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([F:11])[cH:12]1)[O:7][CH2:8][O:9]2>CO.B.[Na+]>[OH:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([F:11])[cH:12]1)[O:7][CH2:8][O:9]2\"}"
},
"children": [
{
"id": "cmisc0d1k01cta8dda5yt3d2m",
"routeId": "cmisc0d1j01cna8ddwr07egnr",
"moleculeId": "i31ul88w4zq4uhl3qdb4e12n",
"parentId": "cmisc0d1k01csa8ddp8zgmh07",
"reactionStepId": "xf8y8lnhq5gersykzii71rj9",
"isLeaf": false,
"molecule": {
"id": "i31ul88w4zq4uhl3qdb4e12n",
"inchikey": "NDIFBXNJTOFFAX-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(F)c2c(c1)OCO2"
},
"reactionStep": {
"id": "xf8y8lnhq5gersykzii71rj9",
"reactionHash": "8d1f9d7726d70da033d8f51c7e30248f8ede4ab86a118fe68dd6db3a8d61f9ab",
"template": null,
"metadata": "{\"ID\":\"US20160271105A1;0431;1934870\",\"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]([F: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]([F:11])[cH:12]1)[O:7][CH2:8][O:9]2\"}"
},
"children": [
{
"id": "cmisc0d1k01cua8ddxijg4m3z",
"routeId": "cmisc0d1j01cna8ddwr07egnr",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0d1k01cta8dda5yt3d2m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d1k01cva8ddizbxz4je",
"routeId": "cmisc0d1j01cna8ddwr07egnr",
"moleculeId": "d6vxsrl0971adaje0ba6v77r",
"parentId": "cmisc0d1k01cta8dda5yt3d2m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "d6vxsrl0971adaje0ba6v77r",
"inchikey": "AFSUIFYFQDSKPC-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(O)c(O)c(F)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}