Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(-c2nc3ccccc3o2)ccc1B1OC(C)(C)C(C)(C)O1
InChiKey
YAZNYFZLDRSASX-UHFFFAOYSA-N
Route Content Hash
5bd2199b48f34d09600a00771a1287e5238fb8105ba34166841615c250e583d0
Route Signature
e2d1736dbcca9b4e077809b429a50fd71137e0d5abbb1297bede1ce7e3c5878d
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzv900sm19ddxsvritag",
"signature": "e2d1736dbcca9b4e077809b429a50fd71137e0d5abbb1297bede1ce7e3c5878d",
"contentHash": "5bd2199b48f34d09600a00771a1287e5238fb8105ba34166841615c250e583d0",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ctv00iha8ddlfdd9te1",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05851",
"moleculeId": "j46tzoc8kmaf6n4wq42v5ne3",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "j46tzoc8kmaf6n4wq42v5ne3",
"inchikey": "YAZNYFZLDRSASX-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1B1OC(C)(C)C(C)(C)O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzva00sn19ddy6hr5qw8",
"routeId": "cmisbzzv900sm19ddxsvritag",
"moleculeId": "j46tzoc8kmaf6n4wq42v5ne3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07087601B2;0464;736347\",\"rsmi\":\"CC1(C)OB([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)OC1(C)C.O=S(=O)(O[c:4]1[c:3]([O:2][CH3:1])[cH:26][c:16](-[c:17]2[n:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[o:25]2)[cH:15][cH:14]1)C(F)(F)F>CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][O:2][c:3]1[c:4]([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)[cH:14][cH:15][c:16](-[c:17]2[n:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[o:25]2)[cH:26]1\"}",
"molecule": {
"id": "j46tzoc8kmaf6n4wq42v5ne3",
"inchikey": "YAZNYFZLDRSASX-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1B1OC(C)(C)C(C)(C)O1"
},
"children": [
{
"id": "cmisbzzva00so19ddkhumv893",
"routeId": "cmisbzzv900sm19ddxsvritag",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzzva00sn19ddy6hr5qw8",
"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": "cmisbzzva00sp19dd9pbrjzuh",
"routeId": "cmisbzzv900sm19ddxsvritag",
"moleculeId": "bfc8m50rrsuqws3hkcqtub91",
"parentId": "cmisbzzva00sn19ddy6hr5qw8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07087601B2;0417;736320\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])C(F)(F)F.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[o:24]2)[cH:25]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[c:4]([O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[o:24]2)[cH:25]1\"}",
"molecule": {
"id": "bfc8m50rrsuqws3hkcqtub91",
"inchikey": "BUUQFBPODHATBT-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1OS(=O)(=O)C(F)(F)F"
},
"children": [
{
"id": "cmisbzzva00sq19ddnb0hl01o",
"routeId": "cmisbzzv900sm19ddxsvritag",
"moleculeId": "og17qunqxy9qvz33qv2b7nwi",
"parentId": "cmisbzzva00sp19dd9pbrjzuh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07087601B2;0415;736319\",\"rsmi\":\"O=[C:9](O)[c:8]1[cH:7][cH:6][c:4]([OH:5])[c:3]([O:2][CH3:1])[cH:18]1.[NH2:10][c:11]1[c:12]([OH:17])[cH:13][cH:14][cH:15][cH:16]1>C[Si](C)(C)OP(=O)=O>[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][c:11]3[c:12]([cH:13][cH:14][cH:15][cH:16]3)[o:17]2)[cH:18]1\"}",
"molecule": {
"id": "og17qunqxy9qvz33qv2b7nwi",
"inchikey": "BNFIODXJQODWOA-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1O"
},
"children": [
{
"id": "cmisbzzvb00ss19ddkmelrytx",
"routeId": "cmisbzzv900sm19ddxsvritag",
"moleculeId": "k8hmzzpjzi73tv4vhmb7vsik",
"parentId": "cmisbzzva00sq19ddnb0hl01o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k8hmzzpjzi73tv4vhmb7vsik",
"inchikey": "WKOLLVMJNQIZCI-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)ccc1O"
},
"children": []
},
{
"id": "cmisbzzvb00st19ddi098wreg",
"routeId": "cmisbzzv900sm19ddxsvritag",
"moleculeId": "cx1khz3stj3b8bn16anhc1b2",
"parentId": "cmisbzzva00sq19ddnb0hl01o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cx1khz3stj3b8bn16anhc1b2",
"inchikey": "CDAWCLOXVUBKRW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1O"
},
"children": []
}
]
},
{
"id": "cmisbzzvb00sr19ddysm7er1x",
"routeId": "cmisbzzv900sm19ddxsvritag",
"moleculeId": "oq16ibg7d9dugk7ri9qxwm53",
"parentId": "cmisbzzva00sp19dd9pbrjzuh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oq16ibg7d9dugk7ri9qxwm53",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
}
]
}
}