Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc(Br)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChiKey
VFVWDSFUZDAIHH-UHFFFAOYSA-N
Route Content Hash
edfb0335e98e6f6c6d9ba7fcd84c9c91d1192a311bd08c16ea68d0e3e2be48ad
Route Signature
b16fe418032fb991ff6df3b6f6b42519f42fd04bd9913626a92082ddaea37a89
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwoh0027zfddp5qcnymv",
"signature": "b16fe418032fb991ff6df3b6f6b42519f42fd04bd9913626a92082ddaea37a89",
"contentHash": "edfb0335e98e6f6c6d9ba7fcd84c9c91d1192a311bd08c16ea68d0e3e2be48ad",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fne002dbodduyqrdzar",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05867",
"moleculeId": "ywb4hjipc7at9ugawf86lgnk",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ywb4hjipc7at9ugawf86lgnk",
"inchikey": "VFVWDSFUZDAIHH-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Br)c(OCC23CC4CC(CC(C4)C2)C3)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwoh0028zfdd1u0v53ad",
"routeId": "cmisbzwoh0027zfddp5qcnymv",
"moleculeId": "ywb4hjipc7at9ugawf86lgnk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009667A1;0503;1816817\",\"rsmi\":\"CS(=O)(=O)O[CH2:9][C:10]12[CH2:11][CH:12]3[CH2:13][CH:14]([CH2:15][CH:16]([CH2:17]3)[CH2:18]1)[CH2:19]2.[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([OH:8])[c:20]([Br:21])[cH:22]1>CC(C)(C)O.CS(C)=O.O.[K+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([O:8][CH2:9][C:10]23[CH2:11][CH:12]4[CH2:13][CH:14]([CH2:15][CH:16]([CH2:17]4)[CH2:18]2)[CH2:19]3)[c:20]([Br:21])[cH:22]1\"}",
"molecule": {
"id": "ywb4hjipc7at9ugawf86lgnk",
"inchikey": "VFVWDSFUZDAIHH-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Br)c(OCC23CC4CC(CC(C4)C2)C3)cc1F"
},
"children": [
{
"id": "cmisbzwoh0029zfdd9ylbp0wt",
"routeId": "cmisbzwoh0027zfddp5qcnymv",
"moleculeId": "ljcjokfdox87pd82syt3uct0",
"parentId": "cmisbzwoh0028zfdd1u0v53ad",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009667A1;0499;1816815\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][C:7]12[CH2:8][CH:9]3[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]3)[CH2:15]1)[CH2:16]2>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][C:7]12[CH2:8][CH:9]3[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]3)[CH2:15]1)[CH2:16]2\"}",
"molecule": {
"id": "ljcjokfdox87pd82syt3uct0",
"inchikey": "VRBUVHIMZUMFJA-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC12CC3CC(CC(C3)C1)C2"
},
"children": [
{
"id": "cmisbzwoi002bzfddnpsr4aki",
"routeId": "cmisbzwoh0027zfddp5qcnymv",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisbzwoh0029zfdd9ylbp0wt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisbzwoi002czfdd20sza0cz",
"routeId": "cmisbzwoh0027zfddp5qcnymv",
"moleculeId": "a4r9qxe942ekfo5v0176xdjv",
"parentId": "cmisbzwoh0029zfdd9ylbp0wt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a4r9qxe942ekfo5v0176xdjv",
"inchikey": "MDVGOOIANLZFCP-UHFFFAOYSA-N",
"smiles": "OCC12CC3CC(CC(C3)C1)C2"
},
"children": []
}
]
},
{
"id": "cmisbzwoi002azfdd4bkthxpm",
"routeId": "cmisbzwoh0027zfddp5qcnymv",
"moleculeId": "nn9lca1lbwn7bd0zlxi7wzfw",
"parentId": "cmisbzwoh0028zfdd1u0v53ad",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009667A1;0501;1816816\",\"rsmi\":\"O=C1CCC(=O)N1[Br:10].[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([OH:8])[cH:9][cH:11]1>CC#N.O=S(=O)(O)C(F)(F)F>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([OH:8])[c:9]([Br:10])[cH:11]1\"}",
"molecule": {
"id": "nn9lca1lbwn7bd0zlxi7wzfw",
"inchikey": "YESGAMVCLNWVKB-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Br)c(O)cc1F"
},
"children": [
{
"id": "cmisbzwoi002dzfddbcpfbfa0",
"routeId": "cmisbzwoh0027zfddp5qcnymv",
"moleculeId": "wev3h7p2yurq91qif2owgeln",
"parentId": "cmisbzwoi002azfdd4bkthxpm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wev3h7p2yurq91qif2owgeln",
"inchikey": "REIVHYDACHXPNH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(O)cc1F"
},
"children": []
},
{
"id": "cmisbzwoj002ezfddwtsa7u9x",
"routeId": "cmisbzwoh0027zfddp5qcnymv",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzwoi002azfdd4bkthxpm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
}