Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cc(C(F)(F)F)ncc1I
InChiKey
BOCNOBUKLSOYER-UHFFFAOYSA-N
Route Signature
1c43e48accd613320f044184dd4354500c13d7d456c470043df857e7962af5fa
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_74af0f24cf8025c62eab2b59",
"signature": "1c43e48accd613320f044184dd4354500c13d7d456c470043df857e7962af5fa",
"contentHash": "3122f734058625623ae6cfc5bd263b43d15706941fa290d9838174127918fe22",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_87718adf09b0d61124e442fe",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05248",
"moleculeId": "sa_85118bf7f58b4047bbd3283b",
"smiles": "Nc1cc(C(F)(F)F)ncc1I",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_85118bf7f58b4047bbd3283b",
"inchikey": "BOCNOBUKLSOYER-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)ncc1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "7591",
"routeId": "sa_74af0f24cf8025c62eab2b59",
"moleculeId": "sa_85118bf7f58b4047bbd3283b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_85118bf7f58b4047bbd3283b",
"inchikey": "BOCNOBUKLSOYER-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)ncc1I"
},
"smiles": "Nc1cc(C(F)(F)F)ncc1I",
"reactionStepId": "sa_2fff0636b9da67e5157c544e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259330A1;0438;1752185\",\"rsmi\":\"Cl[c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12].[NH3:1]>CS(C)=O.O.Cl.[Na+].O>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12]\"},\"mapped_reaction_smiles\":\"Cl[c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12].[NH3:1]>CS(C)=O.O.Cl.[Na+].O>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12]\"}",
"reactionStep": {
"id": "sa_2fff0636b9da67e5157c544e",
"reactionHash": "7e7adec00ae30e2a383c10ae7e8ee3cdece32840a442193de113ec2f76f3ccb6"
},
"children": [
{
"id": "7592",
"routeId": "sa_74af0f24cf8025c62eab2b59",
"moleculeId": "sa_7a85ec755d7a3936f26c4d13",
"parentId": "7591",
"isLeaf": false,
"molecule": {
"id": "sa_7a85ec755d7a3936f26c4d13",
"inchikey": "OTNLJEHWSRSJGX-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cc(Cl)c(I)cn1"
},
"smiles": "FC(F)(F)c1cc(Cl)c(I)cn1",
"reactionStepId": "sa_470b694063b18b16795294fd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259330A1;0437;1752184\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O[c:10]1[c:8]([I:9])[cH:7][n:6][c:5]([C:2]([F:1])([F:3])[F:4])[cH:12]1>>[F:1][C:2]([F:3])([F:4])[c:5]1[n:6][cH:7][c:8]([I:9])[c:10]([Cl:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:11].O[c:10]1[c:8]([I:9])[cH:7][n:6][c:5]([C:2]([F:1])([F:3])[F:4])[cH:12]1>>[F:1][C:2]([F:3])([F:4])[c:5]1[n:6][cH:7][c:8]([I:9])[c:10]([Cl:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_470b694063b18b16795294fd",
"reactionHash": "ea7ad2fda70e3bf172deff16b1d4973d033fa553a21e5ff84314c2a5598aad6f"
},
"children": [
{
"id": "7593",
"routeId": "sa_74af0f24cf8025c62eab2b59",
"moleculeId": "sa_69306b8f410037d5336749b7",
"parentId": "7592",
"isLeaf": false,
"molecule": {
"id": "sa_69306b8f410037d5336749b7",
"inchikey": "CGLFJGAJEPFGDZ-UHFFFAOYSA-N",
"smiles": "Oc1cc(C(F)(F)F)ncc1I"
},
"smiles": "Oc1cc(C(F)(F)F)ncc1I",
"reactionStepId": "sa_25f78d73adea6d0ce372ceb4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259330A1;0436;1752183\",\"rsmi\":\"I[I:12].[OH:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][cH:11]1>CO.O=C(O)O.[K+].[K+]>[OH:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12]\"},\"mapped_reaction_smiles\":\"I[I:12].[OH:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][cH:11]1>CO.O=C(O)O.[K+].[K+]>[OH:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12]\"}",
"reactionStep": {
"id": "sa_25f78d73adea6d0ce372ceb4",
"reactionHash": "40101650403d4ac00d8ff17b9d173e44a5ca72f3425c7c002704fe1fae86b17a"
},
"children": [
{
"id": "7594",
"routeId": "sa_74af0f24cf8025c62eab2b59",
"moleculeId": "sa_8dc860557bc5b303ce5be269",
"parentId": "7593",
"isLeaf": true,
"molecule": {
"id": "sa_8dc860557bc5b303ce5be269",
"inchikey": "LKHCWMQMRXAPHX-UHFFFAOYSA-N",
"smiles": "Oc1ccnc(C(F)(F)F)c1"
},
"smiles": "Oc1ccnc(C(F)(F)F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7595",
"routeId": "sa_74af0f24cf8025c62eab2b59",
"moleculeId": "sa_bc6c113460696c6012e3bdf5",
"parentId": "7593",
"isLeaf": true,
"molecule": {
"id": "sa_bc6c113460696c6012e3bdf5",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"smiles": "II",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7596",
"routeId": "sa_74af0f24cf8025c62eab2b59",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "7592",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7597",
"routeId": "sa_74af0f24cf8025c62eab2b59",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "7591",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}