Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2ncnc(N3CCc4c(N5CCOCC5)cccc43)c2cc1OC
InChiKey
ZUAGUKODAVBCLP-UHFFFAOYSA-N
Route Signature
d2325679009f7783d5ffddddc361437c107332b6f00e18ff295044ebbed9dbfc
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0ca1d776583aaf91e61ffd6d",
"signature": "d2325679009f7783d5ffddddc361437c107332b6f00e18ff295044ebbed9dbfc",
"contentHash": "1cb813c0da21770349be949470cf830eba50ef68c4fe23fbfe9e4f5bc05275bf",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_929ffdb285815b780a111b6b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04637",
"moleculeId": "sa_293cb474d1dabdcae55608e1",
"smiles": "COc1cc2ncnc(N3CCc4c(N5CCOCC5)cccc43)c2cc1OC",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_293cb474d1dabdcae55608e1",
"inchikey": "ZUAGUKODAVBCLP-UHFFFAOYSA-N",
"smiles": "COc1cc2ncnc(N3CCc4c(N5CCOCC5)cccc43)c2cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7390",
"routeId": "sa_0ca1d776583aaf91e61ffd6d",
"moleculeId": "sa_293cb474d1dabdcae55608e1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_293cb474d1dabdcae55608e1",
"inchikey": "ZUAGUKODAVBCLP-UHFFFAOYSA-N",
"smiles": "COc1cc2ncnc(N3CCc4c(N5CCOCC5)cccc43)c2cc1OC"
},
"smiles": "COc1cc2ncnc(N3CCc4c(N5CCOCC5)cccc43)c2cc1OC",
"reactionStepId": "sa_96d642e8431b35252a92ee2f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070265258A1;0238;517896\",\"rsmi\":\"Br[c:19]1[c:18]2[c:29]([cH:28][cH:27][cH:26]1)[N:15]([c:14]1[c:8]3[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:10][c:9]3[n:11][cH:12][n:13]1)[CH2:16][CH2:17]2.[NH:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1>CC(C)(C)O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]2[c:9]([cH:10]1)[n:11][cH:12][n:13][c:14]2[N:15]1[CH2:16][CH2:17][c:18]2[c:19]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26][cH:27][cH:28][c:29]21\"},\"mapped_reaction_smiles\":\"Br[c:19]1[c:18]2[c:29]([cH:28][cH:27][cH:26]1)[N:15]([c:14]1[c:8]3[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:10][c:9]3[n:11][cH:12][n:13]1)[CH2:16][CH2:17]2.[NH:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1>CC(C)(C)O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]2[c:9]([cH:10]1)[n:11][cH:12][n:13][c:14]2[N:15]1[CH2:16][CH2:17][c:18]2[c:19]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26][cH:27][cH:28][c:29]21\"}",
"reactionStep": {
"id": "sa_96d642e8431b35252a92ee2f",
"reactionHash": "f1f8cd5fe7ef8004db30089e4d0aaf922494f80f2ceb4a33ce6e5f362e02d366"
},
"children": [
{
"id": "7391",
"routeId": "sa_0ca1d776583aaf91e61ffd6d",
"moleculeId": "sa_ab4d585d64b10b2fdd29fc46",
"parentId": "7390",
"isLeaf": false,
"molecule": {
"id": "sa_ab4d585d64b10b2fdd29fc46",
"inchikey": "KCONVQBKDYQMOF-UHFFFAOYSA-N",
"smiles": "COc1cc2ncnc(N3CCc4c(Br)cccc43)c2cc1OC"
},
"smiles": "COc1cc2ncnc(N3CCc4c(Br)cccc43)c2cc1OC",
"reactionStepId": "sa_1203a3e4d6913ff68dcbca68",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070265258A1;0237;517895\",\"rsmi\":\"Cl[c:14]1[c:8]2[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:10][c:9]2[n:11][cH:12][n:13]1.[NH:15]1[CH2:16][CH2:17][c:18]2[c:19]([Br:20])[cH:21][cH:22][cH:23][c:24]21>CC(=O)N(C)C.O.O=C(O)O.I.[K+].[K+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]2[c:9]([cH:10]1)[n:11][cH:12][n:13][c:14]2[N:15]1[CH2:16][CH2:17][c:18]2[c:19]([Br:20])[cH:21][cH:22][cH:23][c:24]21\"},\"mapped_reaction_smiles\":\"Cl[c:14]1[c:8]2[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:10][c:9]2[n:11][cH:12][n:13]1.[NH:15]1[CH2:16][CH2:17][c:18]2[c:19]([Br:20])[cH:21][cH:22][cH:23][c:24]21>CC(=O)N(C)C.O.O=C(O)O.I.[K+].[K+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]2[c:9]([cH:10]1)[n:11][cH:12][n:13][c:14]2[N:15]1[CH2:16][CH2:17][c:18]2[c:19]([Br:20])[cH:21][cH:22][cH:23][c:24]21\"}",
"reactionStep": {
"id": "sa_1203a3e4d6913ff68dcbca68",
"reactionHash": "6c6d09b2d1375e5399494776ec03129650429e56935c1584c38296f37534b925"
},
"children": [
{
"id": "7392",
"routeId": "sa_0ca1d776583aaf91e61ffd6d",
"moleculeId": "sa_ff74d28707693b0ae06e9dc2",
"parentId": "7391",
"isLeaf": true,
"molecule": {
"id": "sa_ff74d28707693b0ae06e9dc2",
"inchikey": "LLLHRNQLGUOJHP-UHFFFAOYSA-N",
"smiles": "COc1cc2ncnc(Cl)c2cc1OC"
},
"smiles": "COc1cc2ncnc(Cl)c2cc1OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7393",
"routeId": "sa_0ca1d776583aaf91e61ffd6d",
"moleculeId": "sa_5e666423ab22d8bc224d6241",
"parentId": "7391",
"isLeaf": false,
"molecule": {
"id": "sa_5e666423ab22d8bc224d6241",
"inchikey": "YCJCSDSXVHEBRU-UHFFFAOYSA-N",
"smiles": "Brc1cccc2c1CCN2"
},
"smiles": "Brc1cccc2c1CCN2",
"reactionStepId": "sa_27504cdecdcc34bffeede38d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070265258A1;0236;517894\",\"rsmi\":\"[Br:1][c:2]1[c:3]2[cH:4][cH:5][nH:6][c:7]2[cH:8][cH:9][cH:10]1>CC(=O)O.CO.BC#N.[Na+]>[Br:1][c:2]1[c:3]2[c:7]([cH:8][cH:9][cH:10]1)[NH:6][CH2:5][CH2:4]2\"},\"mapped_reaction_smiles\":\"[Br:1][c:2]1[c:3]2[cH:4][cH:5][nH:6][c:7]2[cH:8][cH:9][cH:10]1>CC(=O)O.CO.BC#N.[Na+]>[Br:1][c:2]1[c:3]2[c:7]([cH:8][cH:9][cH:10]1)[NH:6][CH2:5][CH2:4]2\"}",
"reactionStep": {
"id": "sa_27504cdecdcc34bffeede38d",
"reactionHash": "14294bcf1c3a57624c2c61fcd98a4e7e4a6117227fe4b60911fbbd60f3ae1c9a"
},
"children": [
{
"id": "7394",
"routeId": "sa_0ca1d776583aaf91e61ffd6d",
"moleculeId": "sa_fed1f388ecae3f4ea6a6e09d",
"parentId": "7393",
"isLeaf": true,
"molecule": {
"id": "sa_fed1f388ecae3f4ea6a6e09d",
"inchikey": "GRJZJFUBQYULKL-UHFFFAOYSA-N",
"smiles": "Brc1cccc2[nH]ccc12"
},
"smiles": "Brc1cccc2[nH]ccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7395",
"routeId": "sa_0ca1d776583aaf91e61ffd6d",
"moleculeId": "sa_39d71c291f7fdf13918cc969",
"parentId": "7390",
"isLeaf": true,
"molecule": {
"id": "sa_39d71c291f7fdf13918cc969",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"smiles": "C1COCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}