Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(F)c(C(C)C)cc1-c1cc(C)c(C(F)(F)F)cc1N
InChiKey
SDWFSVLPIQUUMD-UHFFFAOYSA-N
Route Signature
949ce6f3d5a371bdd34574c45dc63d4fe88751591de5ee547d3e645dcb8b8d7a
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_165dd3dafe874a82aca7d235",
"signature": "949ce6f3d5a371bdd34574c45dc63d4fe88751591de5ee547d3e645dcb8b8d7a",
"contentHash": "359a581ab77298add7324f7103aef327f8601ffd4321f5ab7edf28908839b7f5",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_b4ebf8112713945b3057ee3e",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-06540",
"moleculeId": "sa_b2dce7e8ffb804d9fcc32a28",
"smiles": "COc1cc(F)c(C(C)C)cc1-c1cc(C)c(C(F)(F)F)cc1N",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_b2dce7e8ffb804d9fcc32a28",
"inchikey": "SDWFSVLPIQUUMD-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(C(C)C)cc1-c1cc(C)c(C(F)(F)F)cc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11619",
"routeId": "sa_165dd3dafe874a82aca7d235",
"moleculeId": "sa_b2dce7e8ffb804d9fcc32a28",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b2dce7e8ffb804d9fcc32a28",
"inchikey": "SDWFSVLPIQUUMD-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(C(C)C)cc1-c1cc(C)c(C(F)(F)F)cc1N"
},
"smiles": "COc1cc(F)c(C(C)C)cc1-c1cc(C)c(C(F)(F)F)cc1N",
"reactionStepId": "sa_a2942feaa61f2e23de9fb56d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100167986A1;0208;905118\",\"rsmi\":\"I[c:5]1[cH:6][c:7]([CH3:8])[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]1[NH2:16].OB(O)[c:4]1[c:3]([O:2][CH3:1])[cH:24][c:22]([F:23])[c:18]([CH:19]([CH3:20])[CH3:21])[cH:17]1>C1CCOC1.Cl[Pd]Cl.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][c:7]([CH3:8])[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]2[NH2:16])[cH:17][c:18]([CH:19]([CH3:20])[CH3:21])[c:22]([F:23])[cH:24]1\"},\"mapped_reaction_smiles\":\"I[c:5]1[cH:6][c:7]([CH3:8])[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]1[NH2:16].OB(O)[c:4]1[c:3]([O:2][CH3:1])[cH:24][c:22]([F:23])[c:18]([CH:19]([CH3:20])[CH3:21])[cH:17]1>C1CCOC1.Cl[Pd]Cl.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][c:7]([CH3:8])[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]2[NH2:16])[cH:17][c:18]([CH:19]([CH3:20])[CH3:21])[c:22]([F:23])[cH:24]1\"}",
"reactionStep": {
"id": "sa_a2942feaa61f2e23de9fb56d",
"reactionHash": "eab564204167e210707eb07fc31116386a1d2470768d001dbe3cae056894e497"
},
"children": [
{
"id": "11620",
"routeId": "sa_165dd3dafe874a82aca7d235",
"moleculeId": "sa_91bbd4a9bb7068d090322f39",
"parentId": "11619",
"isLeaf": false,
"molecule": {
"id": "sa_91bbd4a9bb7068d090322f39",
"inchikey": "HMRRCUXJGOSJJA-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(C(C)C)cc1B(O)O"
},
"smiles": "COc1cc(F)c(C(C)C)cc1B(O)O",
"reactionStepId": "sa_b4ccb5e5148b228c6ebdcb30",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100167986A1;0194;905107\",\"rsmi\":\"CO[B:5]([O:6]C)[O:7]C.I[c:4]1[c:3]([O:2][CH3:1])[cH:15][c:13]([F:14])[c:9]([CH:10]([CH3:11])[CH3:12])[cH:8]1>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[c:4]([B:5]([OH:6])[OH:7])[cH:8][c:9]([CH:10]([CH3:11])[CH3:12])[c:13]([F:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"CO[B:5]([O:6]C)[O:7]C.I[c:4]1[c:3]([O:2][CH3:1])[cH:15][c:13]([F:14])[c:9]([CH:10]([CH3:11])[CH3:12])[cH:8]1>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[c:4]([B:5]([OH:6])[OH:7])[cH:8][c:9]([CH:10]([CH3:11])[CH3:12])[c:13]([F:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_b4ccb5e5148b228c6ebdcb30",
"reactionHash": "cc3769389fb217974c2e2886d774b47277e76ddd5ef9ae461e7176a61eeccba7"
},
"children": [
{
"id": "11621",
"routeId": "sa_165dd3dafe874a82aca7d235",
"moleculeId": "sa_3921eda8cccff81eb2f5828f",
"parentId": "11620",
"isLeaf": true,
"molecule": {
"id": "sa_3921eda8cccff81eb2f5828f",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"smiles": "COB(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11622",
"routeId": "sa_165dd3dafe874a82aca7d235",
"moleculeId": "sa_dad4d34cb68e54c06ce00848",
"parentId": "11620",
"isLeaf": true,
"molecule": {
"id": "sa_dad4d34cb68e54c06ce00848",
"inchikey": "ZGDIITXZQPZANU-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(C(C)C)cc1I"
},
"smiles": "COc1cc(F)c(C(C)C)cc1I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11623",
"routeId": "sa_165dd3dafe874a82aca7d235",
"moleculeId": "sa_bff8c2f1bfd523783ca9f4b1",
"parentId": "11619",
"isLeaf": false,
"molecule": {
"id": "sa_bff8c2f1bfd523783ca9f4b1",
"inchikey": "OEHDGSONCOREHH-UHFFFAOYSA-N",
"smiles": "Cc1cc(I)c(N)cc1C(F)(F)F"
},
"smiles": "Cc1cc(I)c(N)cc1C(F)(F)F",
"reactionStepId": "sa_3f3747992255cf14e8eb4c39",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100167986A1;0207;905117\",\"rsmi\":\"I[I:5].[CH3:1][c:2]1[cH:3][cH:4][c:6]([NH2:7])[cH:8][c:9]1[C:10]([F:11])([F:12])[F:13]>CCO.O=S(=O)(O)O.[Ag+2]>[CH3:1][c:2]1[cH:3][c:4]([I:5])[c:6]([NH2:7])[cH:8][c:9]1[C:10]([F:11])([F:12])[F:13]\"},\"mapped_reaction_smiles\":\"I[I:5].[CH3:1][c:2]1[cH:3][cH:4][c:6]([NH2:7])[cH:8][c:9]1[C:10]([F:11])([F:12])[F:13]>CCO.O=S(=O)(O)O.[Ag+2]>[CH3:1][c:2]1[cH:3][c:4]([I:5])[c:6]([NH2:7])[cH:8][c:9]1[C:10]([F:11])([F:12])[F:13]\"}",
"reactionStep": {
"id": "sa_3f3747992255cf14e8eb4c39",
"reactionHash": "62bba999f067db73acf1db42a37fd800a766ec14105f5b70db1f48839d9d43c9"
},
"children": [
{
"id": "11624",
"routeId": "sa_165dd3dafe874a82aca7d235",
"moleculeId": "sa_f944d86998b02f90369fc41f",
"parentId": "11623",
"isLeaf": true,
"molecule": {
"id": "sa_f944d86998b02f90369fc41f",
"inchikey": "JBCDCYFEJQHTTA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1C(F)(F)F"
},
"smiles": "Cc1ccc(N)cc1C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11625",
"routeId": "sa_165dd3dafe874a82aca7d235",
"moleculeId": "sa_bc6c113460696c6012e3bdf5",
"parentId": "11623",
"isLeaf": true,
"molecule": {
"id": "sa_bc6c113460696c6012e3bdf5",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"smiles": "II",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}