Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1
InChiKey
LXNPJDDEOQMAOP-UHFFFAOYSA-N
Route Content Hash
33da36bebbc4c25c372e3ca3382d1f26edd9a6c819bbfe8ac9a8b4a35572c474
Route Signature
1aa9da1784fa367a6784c47aaa13e99f38f9c3cbb64780dfdb7f21b2853077fc
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": "cmisc005q01vl19dddt0r23wi",
"signature": "1aa9da1784fa367a6784c47aaa13e99f38f9c3cbb64780dfdb7f21b2853077fc",
"contentHash": "33da36bebbc4c25c372e3ca3382d1f26edd9a6c819bbfe8ac9a8b4a35572c474",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0czw015ya8ddq9a2xw1w",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00381",
"moleculeId": "c9vwax29o1fmhhgfc61zpjvf",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c9vwax29o1fmhhgfc61zpjvf",
"inchikey": "LXNPJDDEOQMAOP-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc005q01vm19dde7hnjqap",
"routeId": "cmisc005q01vl19dddt0r23wi",
"moleculeId": "c9vwax29o1fmhhgfc61zpjvf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08334292B1;0263;1261853\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:6]2[c:5]([cH:19]1)[CH2:4][C:2]([CH3:1])([CH3:3])[O:20]2.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][cH:8][c:9]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[cH:19]2)[O:20]1\"}",
"molecule": {
"id": "c9vwax29o1fmhhgfc61zpjvf",
"inchikey": "LXNPJDDEOQMAOP-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1"
},
"children": [
{
"id": "cmisc005q01vn19dd9el4l1da",
"routeId": "cmisc005q01vl19dddt0r23wi",
"moleculeId": "xkbt5912cprark9e2qir4p4w",
"parentId": "cmisc005q01vm19dde7hnjqap",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08334292B1;0261;1261852\",\"rsmi\":\"[CH2:1]=[C:2]([CH3:3])[CH2:4][c:5]1[c:6]([OH:12])[cH:7][cH:8][c:9]([Br:10])[cH:11]1>COC(C)(C)C.ClCCl.II>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][cH:8][c:9]([Br:10])[cH:11]2)[O:12]1\"}",
"molecule": {
"id": "xkbt5912cprark9e2qir4p4w",
"inchikey": "OTTUXKDHMIKPFI-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(Br)ccc2O1"
},
"children": [
{
"id": "cmisc005r01vp19dd83j03c4p",
"routeId": "cmisc005q01vl19dddt0r23wi",
"moleculeId": "hchg8m0gr1ex2avpaou02vkt",
"parentId": "cmisc005q01vn19dd9el4l1da",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08334292B1;0259;1261851\",\"rsmi\":\"[CH2:1]=[C:2]([CH3:3])[CH2:4][O:7][c:6]1[cH:5][cH:12][c:10]([Br:11])[cH:9][cH:8]1>CN(C)C=O.COC(C)(C)C>[CH2:1]=[C:2]([CH3:3])[CH2:4][c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([Br:11])[cH:12]1\"}",
"molecule": {
"id": "hchg8m0gr1ex2avpaou02vkt",
"inchikey": "GUCJJEZSUWJIMA-UHFFFAOYSA-N",
"smiles": "C=C(C)Cc1cc(Br)ccc1O"
},
"children": [
{
"id": "cmisc005r01vq19ddicmdg7ux",
"routeId": "cmisc005q01vl19dddt0r23wi",
"moleculeId": "rgcbut5ur9s2bi4bedc74ijk",
"parentId": "cmisc005r01vp19dd83j03c4p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08334292B1;0257;1261850\",\"rsmi\":\"Br[CH2:4][C:2](=[CH2:1])[CH3:3].[OH:5][c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1>CC(C)=O.ClCCl.O=C(O)O.[K+].[K+]>[CH2:1]=[C:2]([CH3:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "rgcbut5ur9s2bi4bedc74ijk",
"inchikey": "KHQSRDPRMBZDDT-UHFFFAOYSA-N",
"smiles": "C=C(C)COc1ccc(Br)cc1"
},
"children": [
{
"id": "cmisc005r01vr19ddq89w5vk9",
"routeId": "cmisc005q01vl19dddt0r23wi",
"moleculeId": "m61vjc4n7dvqglbbd7kk1biw",
"parentId": "cmisc005r01vq19ddicmdg7ux",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m61vjc4n7dvqglbbd7kk1biw",
"inchikey": "USEGQJLHQSTGHW-UHFFFAOYSA-N",
"smiles": "C=C(C)CBr"
},
"children": []
},
{
"id": "cmisc005r01vs19dde8jo9fub",
"routeId": "cmisc005q01vl19dddt0r23wi",
"moleculeId": "lyeju1ike0isxonwa7r2hc3j",
"parentId": "cmisc005r01vq19ddicmdg7ux",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lyeju1ike0isxonwa7r2hc3j",
"inchikey": "GZFGOTFRPZRKDS-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc005r01vo19ddnbn71vxq",
"routeId": "cmisc005q01vl19dddt0r23wi",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc005q01vm19dde7hnjqap",
"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": []
}
]
}
}