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 Content Hash
c599ac9a7c6e409beb2346f061464b70e05b0d0d71582199d8723953d8ceed3f
Route Signature
b667cdae2862fd290c808d30e6beeedd699ab8cbf083bc2a6cbfc04ce9900e7a
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": "cmisc008w028c19dd31wfjgsr",
"signature": "b667cdae2862fd290c808d30e6beeedd699ab8cbf083bc2a6cbfc04ce9900e7a",
"contentHash": "c599ac9a7c6e409beb2346f061464b70e05b0d0d71582199d8723953d8ceed3f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc008w028b19ddr55m3zrn",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"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": 1
},
"rootNode": {
"id": "cmisc008x028d19dd1n9m8znt",
"routeId": "cmisc008w028c19dd31wfjgsr",
"moleculeId": "o0krn4rnc7khdq34m2og2f7h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "o0krn4rnc7khdq34m2og2f7h",
"inchikey": "FOVHYKNKGPLBQY-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(F)c2c(c1)OCO2"
},
"children": [
{
"id": "cmisc008x028e19dd2vjv3nk0",
"routeId": "cmisc008w028c19dd31wfjgsr",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc008x028d19dd1n9m8znt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc008x028f19ddwz41ieuq",
"routeId": "cmisc008w028c19dd31wfjgsr",
"moleculeId": "s35hqjcvevc0dxzjy9sjps6s",
"parentId": "cmisc008x028d19dd1n9m8znt",
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "s35hqjcvevc0dxzjy9sjps6s",
"inchikey": "WOTGRYKCSXLUPJ-UHFFFAOYSA-N",
"smiles": "Fc1cc(CCl)cc2c1OCO2"
},
"children": [
{
"id": "cmisc008x028g19ddkyh0t58f",
"routeId": "cmisc008w028c19dd31wfjgsr",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc008x028f19ddwz41ieuq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
},
{
"id": "cmisc008x028h19ddvmtzmgal",
"routeId": "cmisc008w028c19dd31wfjgsr",
"moleculeId": "ol16c735q0lzqfhbhx1sbrw4",
"parentId": "cmisc008x028f19ddwz41ieuq",
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "ol16c735q0lzqfhbhx1sbrw4",
"inchikey": "NRLUSHXBTPUYEM-UHFFFAOYSA-N",
"smiles": "OCc1cc(F)c2c(c1)OCO2"
},
"children": [
{
"id": "cmisc008y028i19dd40c043x1",
"routeId": "cmisc008w028c19dd31wfjgsr",
"moleculeId": "i31ul88w4zq4uhl3qdb4e12n",
"parentId": "cmisc008x028h19ddvmtzmgal",
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "i31ul88w4zq4uhl3qdb4e12n",
"inchikey": "NDIFBXNJTOFFAX-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(F)c2c(c1)OCO2"
},
"children": [
{
"id": "cmisc008y028j19dd5adfnv0f",
"routeId": "cmisc008w028c19dd31wfjgsr",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc008y028i19dd40c043x1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc008y028k19ddenifgwck",
"routeId": "cmisc008w028c19dd31wfjgsr",
"moleculeId": "d6vxsrl0971adaje0ba6v77r",
"parentId": "cmisc008y028i19dd40c043x1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160271105A1;0430;1934869\",\"rsmi\":\"C[O:10][c:9]1[c:7]([OH:8])[c:5]([F: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]([F:6])[c:7]([OH:8])[c:9]([OH:10])[cH:11]1\"}",
"molecule": {
"id": "d6vxsrl0971adaje0ba6v77r",
"inchikey": "AFSUIFYFQDSKPC-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(O)c(O)c(F)c1"
},
"children": [
{
"id": "cmisc008y028l19ddo3jygxmx",
"routeId": "cmisc008w028c19dd31wfjgsr",
"moleculeId": "v6kj25cf4svbclyhe21ouf2m",
"parentId": "cmisc008y028k19ddenifgwck",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v6kj25cf4svbclyhe21ouf2m",
"inchikey": "OOGOFUKAJDPHDJ-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)cc(F)c1O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}