Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CC1(O)CCc2c(Cl)cc(F)cc21
InChiKey
QTTNKUWTLRRACA-UHFFFAOYSA-N
Route Content Hash
92cc69d73ea2d28890f389e2ea92c7d4df3c35224b33324a1a148b71d5fce8ce
Route Signature
e3bd79b3cd13f4558b5d7923115c53afcbbcdbbfd4bd06ea827f508bfa94cd3f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d9n02f5a8dd9p7t5cz7",
"signature": "d0259b90eb0ff2e8814a2c088847d0e52bc1834944e2dd50d7661b943baf236c",
"contentHash": "0d1902348d7838fe4c97d2bf3693262584508a145f9210075be78273baac62bd",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d9j02ema8ddynkb26rm",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00825",
"moleculeId": "wnfw3pwyasb5hyvffstbyt6o",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wnfw3pwyasb5hyvffstbyt6o",
"inchikey": "QTTNKUWTLRRACA-UHFFFAOYSA-N",
"smiles": "O=C(O)CC1(O)CCc2c(Cl)cc(F)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0d9n02f6a8ddqozdvsbk",
"routeId": "cmisc0d9n02f5a8dd9p7t5cz7",
"moleculeId": "wnfw3pwyasb5hyvffstbyt6o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395533\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][C:5]1([OH:6])[CH2:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][c:13]([F:14])[cH:15][c:16]21>CCO.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][C:5]1([OH:6])[CH2:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][c:13]([F:14])[cH:15][c:16]21\"}",
"molecule": {
"id": "wnfw3pwyasb5hyvffstbyt6o",
"inchikey": "QTTNKUWTLRRACA-UHFFFAOYSA-N",
"smiles": "O=C(O)CC1(O)CCc2c(Cl)cc(F)cc21"
},
"children": [
{
"id": "cmisc0d9n02f7a8ddo8b5j5ao",
"routeId": "cmisc0d9n02f5a8dd9p7t5cz7",
"moleculeId": "b4k7eqydo62jmp62ajxu6zpr",
"parentId": "cmisc0d9n02f6a8ddqozdvsbk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395532\",\"rsmi\":\"[C:7]1(=[O:8])[CH2:9][CH2:10][c:11]2[c:12]([Cl:13])[cH:14][c:15]([F:16])[cH:17][c:18]21.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH3:6]>C1CCOC1.CC(C)=O.CC(C)NC(C)C.CC(C)NC(C)C.CCCCCC.O.O=C=O.Cl.[Li+].[Li]CCCC.N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([OH:8])[CH2:9][CH2:10][c:11]2[c:12]([Cl:13])[cH:14][c:15]([F:16])[cH:17][c:18]21\"}",
"molecule": {
"id": "b4k7eqydo62jmp62ajxu6zpr",
"inchikey": "OXNGIRUEMCWHJH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(O)CCc2c(Cl)cc(F)cc21"
},
"children": [
{
"id": "cmisc0d9n02f8a8ddms8k3tq7",
"routeId": "cmisc0d9n02f5a8dd9p7t5cz7",
"moleculeId": "x7oql1e1yu7emj8wavga59ni",
"parentId": "cmisc0d9n02f7a8ddo8b5j5ao",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x7oql1e1yu7emj8wavga59ni",
"inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
"smiles": "CCOC(C)=O"
},
"children": []
},
{
"id": "cmisc0d9o02f9a8ddmtm6iukc",
"routeId": "cmisc0d9n02f5a8dd9p7t5cz7",
"moleculeId": "y7m8jbbfqrjy2261ku5w59ju",
"parentId": "cmisc0d9n02f7a8ddo8b5j5ao",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395531\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][CH2:4][c:5]1[c:6]([Cl:7])[cH:8][c:9]([F:10])[cH:11][cH:12]1>ClCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[c:6]([Cl:7])[cH:8][c:9]([F:10])[cH:11][c:12]21\"}",
"molecule": {
"id": "y7m8jbbfqrjy2261ku5w59ju",
"inchikey": "PADRGRWYNJBMQI-UHFFFAOYSA-N",
"smiles": "O=C1CCc2c(Cl)cc(F)cc21"
},
"children": [
{
"id": "cmisc0d9o02faa8dd132445sm",
"routeId": "cmisc0d9n02f5a8dd9p7t5cz7",
"moleculeId": "zlsvdmpmtsk0qhjov9v0z77a",
"parentId": "cmisc0d9o02f9a8ddmtm6iukc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395530\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[CH2:4][CH2:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1>ClCCl>[O:1]=[C:2]([Cl:3])[CH2:4][CH2:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "zlsvdmpmtsk0qhjov9v0z77a",
"inchikey": "VTZSTLXFQPRKGL-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCc1ccc(F)cc1Cl"
},
"children": [
{
"id": "cmisc0d9o02fba8ddxzt1zmdf",
"routeId": "cmisc0d9n02f5a8dd9p7t5cz7",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc0d9o02faa8dd132445sm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc0d9o02fca8ddl1avudaq",
"routeId": "cmisc0d9n02f5a8dd9p7t5cz7",
"moleculeId": "huvcztysghgkfb5fjzikp8za",
"parentId": "cmisc0d9o02faa8dd132445sm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "huvcztysghgkfb5fjzikp8za",
"inchikey": "CWLAMJYAQMNGPA-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1ccc(F)cc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}