Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCN(C(=O)OCc1ccccc1)C1CCC(C(=O)NCc2nccnc2Cl)CC1
InChiKey
ZQDZYZNDGSYZNX-UHFFFAOYSA-N
Route Content Hash
aaff987c49d16e023157cfd09b76060b6b10b77f2e6f91bb2745799adb7f4782
Route Signature
7fb5d15c413dd9b742e693097a8f61da4b65aa036698770f9f12a4855b9419ea
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": "cmisc0a2400mv7qddibqzr403",
"signature": "7fb5d15c413dd9b742e693097a8f61da4b65aa036698770f9f12a4855b9419ea",
"contentHash": "aaff987c49d16e023157cfd09b76060b6b10b77f2e6f91bb2745799adb7f4782",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2400mu7qddl25t53ri",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05096",
"moleculeId": "n3pfjuxl37d9rwqyvmu0f3b1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n3pfjuxl37d9rwqyvmu0f3b1",
"inchikey": "ZQDZYZNDGSYZNX-UHFFFAOYSA-N",
"smiles": "COCCN(C(=O)OCc1ccccc1)C1CCC(C(=O)NCc2nccnc2Cl)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2500mw7qddzabb28x5",
"routeId": "cmisc0a2400mv7qddibqzr403",
"moleculeId": "n3pfjuxl37d9rwqyvmu0f3b1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120309966A1;0464;1309559\",\"rsmi\":\"O=C1CCC(=O)N1O[C:6](=[O:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[CH3:1][O:2][CH2:3][CH2:4][NH:5][CH:16]1[CH2:17][CH2:18][CH:19]([C:20](=[O:21])[NH:22][CH2:23][c:24]2[n:25][cH:26][cH:27][n:28][c:29]2[Cl:30])[CH2:31][CH2:32]1>C1COCCO1.CCN(CC)CC.Cl.O>[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][CH:19]([C:20](=[O:21])[NH:22][CH2:23][c:24]2[n:25][cH:26][cH:27][n:28][c:29]2[Cl:30])[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "n3pfjuxl37d9rwqyvmu0f3b1",
"inchikey": "ZQDZYZNDGSYZNX-UHFFFAOYSA-N",
"smiles": "COCCN(C(=O)OCc1ccccc1)C1CCC(C(=O)NCc2nccnc2Cl)CC1"
},
"children": [
{
"id": "cmisc0a2500mx7qdd7c6bv8zn",
"routeId": "cmisc0a2400mv7qddibqzr403",
"moleculeId": "dp0d65qc28zkony3dj5p6s5l",
"parentId": "cmisc0a2500mw7qddzabb28x5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120309966A1;0463;1309558\",\"rsmi\":\"O=[C:6]1[CH2:7][CH2:8][CH:9]([C:10](=[O:11])[NH:12][CH2:13][c:14]2[n:15][cH:16][cH:17][n:18][c:19]2[Cl:20])[CH2:21][CH2:22]1.[CH3:1][O:2][CH2:3][CH2:4][NH2:5]>>[CH3:1][O:2][CH2:3][CH2:4][NH:5][CH:6]1[CH2:7][CH2:8][CH:9]([C:10](=[O:11])[NH:12][CH2:13][c:14]2[n:15][cH:16][cH:17][n:18][c:19]2[Cl:20])[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "dp0d65qc28zkony3dj5p6s5l",
"inchikey": "MJIZNCLDRRAXHD-UHFFFAOYSA-N",
"smiles": "COCCNC1CCC(C(=O)NCc2nccnc2Cl)CC1"
},
"children": [
{
"id": "cmisc0a2500mz7qddft8ddd1d",
"routeId": "cmisc0a2400mv7qddibqzr403",
"moleculeId": "c3urfzlb7n3p3kxtepz25bmd",
"parentId": "cmisc0a2500mx7qdd7c6bv8zn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c3urfzlb7n3p3kxtepz25bmd",
"inchikey": "ASUDFOJKTJLAIK-UHFFFAOYSA-N",
"smiles": "COCCN"
},
"children": []
},
{
"id": "cmisc0a2500n07qdd0ab9yk1h",
"routeId": "cmisc0a2400mv7qddibqzr403",
"moleculeId": "ixmqa0fxte0dbnmp0rxvz97z",
"parentId": "cmisc0a2500mx7qdd7c6bv8zn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120309966A1;0364;1309537\",\"rsmi\":\"[NH2:8][CH2:9][c:10]1[n:11][cH:12][cH:13][n:14][c:15]1[Cl:16].O[C:6]([CH:5]1[CH2:4][CH2:3][C:2](=[O:1])[CH2:18][CH2:17]1)=[O:7]>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.Cl.ClCCl.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]1[CH2:3][CH2:4][CH:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[n:11][cH:12][cH:13][n:14][c:15]2[Cl:16])[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "ixmqa0fxte0dbnmp0rxvz97z",
"inchikey": "ATVBQDUXVINHTL-UHFFFAOYSA-N",
"smiles": "O=C1CCC(C(=O)NCc2nccnc2Cl)CC1"
},
"children": [
{
"id": "cmisc0a2500n17qdddv8lfqk0",
"routeId": "cmisc0a2400mv7qddibqzr403",
"moleculeId": "mytkomy8gutllyvxf0i5kizv",
"parentId": "cmisc0a2500n07qdd0ab9yk1h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mytkomy8gutllyvxf0i5kizv",
"inchikey": "PODCTQRYFHFTPT-UHFFFAOYSA-N",
"smiles": "NCc1nccnc1Cl"
},
"children": []
},
{
"id": "cmisc0a2500n27qdd0s2394ox",
"routeId": "cmisc0a2400mv7qddibqzr403",
"moleculeId": "wmvbrwimvtb8ymj83fxltonf",
"parentId": "cmisc0a2500n07qdd0ab9yk1h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wmvbrwimvtb8ymj83fxltonf",
"inchikey": "OWLXUYGCLDGHJJ-UHFFFAOYSA-N",
"smiles": "O=C1CCC(C(=O)O)CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a2500my7qddfg5efy6m",
"routeId": "cmisc0a2400mv7qddibqzr403",
"moleculeId": "nucws3i8epr93wmxutrfuhjq",
"parentId": "cmisc0a2500mw7qddzabb28x5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nucws3i8epr93wmxutrfuhjq",
"inchikey": "MJSHDCCLFGOEIK-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)ON1C(=O)CCC1=O"
},
"children": []
}
]
}
}