Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)NCCO2
InChiKey
WYEGQEIHTOJWPF-UHFFFAOYSA-N
Route Content Hash
21e39e14995fc8e8a1a218d8a6c86a2b4b5f3e47dea979558f2bec06005824f3
Route Signature
f8226fce383e077882ce4a88130880eed72a11c3c5cbac75441434d1e42d9005
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc002z01lh19ddgv5iu1wt",
"signature": "f8226fce383e077882ce4a88130880eed72a11c3c5cbac75441434d1e42d9005",
"contentHash": "21e39e14995fc8e8a1a218d8a6c86a2b4b5f3e47dea979558f2bec06005824f3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cy500z0a8dddvpy02io",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01817",
"moleculeId": "q1haeu75bcaaheeegxvgv408",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q1haeu75bcaaheeegxvgv408",
"inchikey": "WYEGQEIHTOJWPF-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)NCCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc003001li19ddnd0shgkt",
"routeId": "cmisc002z01lh19ddgv5iu1wt",
"moleculeId": "q1haeu75bcaaheeegxvgv408",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150197519A1;0193;1722084\",\"rsmi\":\"Br[c:7]1[c:2]([CH3:1])[cH:3][c:4]2[c:5]([cH:6]1)[NH:17][CH2:18][CH2:19][O:20]2.CC1(C)OB([B:8]2[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[B:8]1[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]1)[NH:17][CH2:18][CH2:19][O:20]2\"}",
"molecule": {
"id": "q1haeu75bcaaheeegxvgv408",
"inchikey": "WYEGQEIHTOJWPF-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)NCCO2"
},
"children": [
{
"id": "cmisc003001lj19dd16lpyxme",
"routeId": "cmisc002z01lh19ddgv5iu1wt",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc003001li19ddnd0shgkt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc003001lk19dd85gnmp6e",
"routeId": "cmisc002z01lh19ddgv5iu1wt",
"moleculeId": "mvsajixma54m0kj9wpujaq7i",
"parentId": "cmisc003001li19ddnd0shgkt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150197519A1;0191;1722083\",\"rsmi\":\"O=[C:10]1[NH:9][c:5]2[c:4]([cH:3][c:2]([CH3:1])[c:7]([Br:8])[cH:6]2)[O:12][CH2:11]1>B.C1CCOC1.CSC>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[Br:8])[NH:9][CH2:10][CH2:11][O:12]2\"}",
"molecule": {
"id": "mvsajixma54m0kj9wpujaq7i",
"inchikey": "UGOYGTQAWHVGKH-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1Br)NCCO2"
},
"children": [
{
"id": "cmisc003001ll19ddmhzc2nu5",
"routeId": "cmisc002z01lh19ddgv5iu1wt",
"moleculeId": "plcl4jjksy6wgn1i93j06m8g",
"parentId": "cmisc003001lk19dd85gnmp6e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150197519A1;0189;1722082\",\"rsmi\":\"Br[Br:8].[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:9][C:10](=[O:11])[CH2:12][O:13]2>ClC(Cl)(Cl)Cl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[Br:8])[NH:9][C:10](=[O:11])[CH2:12][O:13]2\"}",
"molecule": {
"id": "plcl4jjksy6wgn1i93j06m8g",
"inchikey": "SCUNUWJOWYBDBP-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1Br)NC(=O)CO2"
},
"children": [
{
"id": "cmisc003101lm19ddrowmnsmq",
"routeId": "cmisc002z01lh19ddgv5iu1wt",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc003001ll19ddmhzc2nu5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc003101ln19ddd8v579pm",
"routeId": "cmisc002z01lh19ddgv5iu1wt",
"moleculeId": "t4z2gmiey08gtgcfiauohdu3",
"parentId": "cmisc003001ll19ddmhzc2nu5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150197519A1;0187;1722081\",\"rsmi\":\"Cl[C:9](=[O:10])[CH2:11]Cl.[CH3:1][c:2]1[cH:3][c:4]([OH:12])[c:5]([NH2:8])[cH:6][cH:7]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:8][C:9](=[O:10])[CH2:11][O:12]2\"}",
"molecule": {
"id": "t4z2gmiey08gtgcfiauohdu3",
"inchikey": "XFJYLKINYUFREU-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(c1)OCC(O)=N2"
},
"children": [
{
"id": "cmisc003101lo19dd1o0wey0w",
"routeId": "cmisc002z01lh19ddgv5iu1wt",
"moleculeId": "ib7ry7r5nwqd2tizgxk0p0ig",
"parentId": "cmisc003101ln19ddd8v579pm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ib7ry7r5nwqd2tizgxk0p0ig",
"inchikey": "HCPJEHJGFKWRFM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(O)c1"
},
"children": []
},
{
"id": "cmisc003101lp19ddqlxsoe2z",
"routeId": "cmisc002z01lh19ddgv5iu1wt",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisc003101ln19ddd8v579pm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
}
]
}
]
}
]
}
}