Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=Cc1cc(Nc2ncc(Cl)c(Nc3cc(Br)ccc3N(C)S(C)(=O)=O)n2)ccc1N1CCN(C)CC1
InChiKey
YRQOUCUKJFAXOY-UHFFFAOYSA-N
Route Content Hash
9113ecefebe9723a3d8b7c7d3e4c95ecaa2806a7cedb49f2a89b8dfd5cf622b6
Route Signature
0be4295db805d2490b63e20fc40e5c1db9e701f3ce99f04a939b4031218a6e01
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07wi01de5iddxjfjral8",
"signature": "0be4295db805d2490b63e20fc40e5c1db9e701f3ce99f04a939b4031218a6e01",
"contentHash": "9113ecefebe9723a3d8b7c7d3e4c95ecaa2806a7cedb49f2a89b8dfd5cf622b6",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07wi01dd5idd02npwbjz",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05777",
"moleculeId": "ynz8qtmx123qilqeocosbh8j",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ynz8qtmx123qilqeocosbh8j",
"inchikey": "YRQOUCUKJFAXOY-UHFFFAOYSA-N",
"smiles": "C=Cc1cc(Nc2ncc(Cl)c(Nc3cc(Br)ccc3N(C)S(C)(=O)=O)n2)ccc1N1CCN(C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07wj01df5iddkzrkj6kr",
"routeId": "cmisc07wi01de5iddxjfjral8",
"moleculeId": "ynz8qtmx123qilqeocosbh8j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140031351A1;0183;1479505\",\"rsmi\":\"Cl[c:16]1[n:17][cH:18][c:19]([Cl:20])[c:21]([NH:22][c:23]2[c:24]([N:25]([CH3:26])[S:27]([CH3:28])(=[O:29])=[O:30])[cH:31][cH:32][c:33]([Br:34])[cH:35]2)[n:36]1.[CH2:1]=[CH:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][N:8]([CH3:9])[CH2:10][CH2:11]2)[cH:12][cH:13][c:14]([NH2:15])[cH:37]1>COCCO.CS(=O)(=O)O>[CH2:1]=[CH:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][N:8]([CH3:9])[CH2:10][CH2:11]2)[cH:12][cH:13][c:14]([NH:15][c:16]2[n:17][cH:18][c:19]([Cl:20])[c:21]([NH:22][c:23]3[c:24]([N:25]([CH3:26])[S:27]([CH3:28])(=[O:29])=[O:30])[cH:31][cH:32][c:33]([Br:34])[cH:35]3)[n:36]2)[cH:37]1\"}",
"molecule": {
"id": "ynz8qtmx123qilqeocosbh8j",
"inchikey": "YRQOUCUKJFAXOY-UHFFFAOYSA-N",
"smiles": "C=Cc1cc(Nc2ncc(Cl)c(Nc3cc(Br)ccc3N(C)S(C)(=O)=O)n2)ccc1N1CCN(C)CC1"
},
"children": [
{
"id": "cmisc07wj01dg5iddoldbfcg5",
"routeId": "cmisc07wi01de5iddxjfjral8",
"moleculeId": "am95ic34je0gj7rpv0dr1nv9",
"parentId": "cmisc07wj01df5iddkzrkj6kr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140031351A1;0182;1479504\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][c:4]([N:5]2[CH2:6][CH2:7][N:8]([CH3:9])[CH2:10][CH2:11]2)[c:3]([CH:2]=[CH2:1])[cH:16]1>C1CCOC1.CC(=O)O.[Fe]>[CH2:1]=[CH:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][N:8]([CH3:9])[CH2:10][CH2:11]2)[cH:12][cH:13][c:14]([NH2:15])[cH:16]1\"}",
"molecule": {
"id": "am95ic34je0gj7rpv0dr1nv9",
"inchikey": "SVNGNYQEBCYIBV-UHFFFAOYSA-N",
"smiles": "C=Cc1cc(N)ccc1N1CCN(C)CC1"
},
"children": [
{
"id": "cmisc07wj01di5iddi0fxozep",
"routeId": "cmisc07wi01de5iddxjfjral8",
"moleculeId": "ggat9m7ueu184zirtjrulx0m",
"parentId": "cmisc07wj01dg5iddoldbfcg5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140031351A1;0181;1479503\",\"rsmi\":\"Br[c:3]1[c:4]([N:5]2[CH2:6][CH2:7][N:8]([CH3:9])[CH2:10][CH2:11]2)[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]1.CCCCOB(OCCCC)[CH:2]=[CH2:1]>COCCOC.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH2:1]=[CH:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][N:8]([CH3:9])[CH2:10][CH2:11]2)[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]1\"}",
"molecule": {
"id": "ggat9m7ueu184zirtjrulx0m",
"inchikey": "AZGHMYVINCUZRP-UHFFFAOYSA-N",
"smiles": "C=Cc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1"
},
"children": [
{
"id": "cmisc07wk01dl5idddzymhsft",
"routeId": "cmisc07wi01de5iddxjfjral8",
"moleculeId": "lzr7msa8p4j3gaead9y2rltn",
"parentId": "cmisc07wj01di5iddi0fxozep",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lzr7msa8p4j3gaead9y2rltn",
"inchikey": "JQKJEPJLCSCBGW-UHFFFAOYSA-N",
"smiles": "C=CB(OCCCC)OCCCC"
},
"children": []
},
{
"id": "cmisc07wk01dm5iddfi6mk68l",
"routeId": "cmisc07wi01de5iddxjfjral8",
"moleculeId": "axeqq94vdctkykj9ehvr7vi1",
"parentId": "cmisc07wj01di5iddi0fxozep",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "axeqq94vdctkykj9ehvr7vi1",
"inchikey": "WDTGICOJIRJONX-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07wj01dh5idd02eaz53d",
"routeId": "cmisc07wi01de5iddxjfjral8",
"moleculeId": "tak3jck4axel501fxdqxhqxx",
"parentId": "cmisc07wj01df5iddkzrkj6kr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140031351A1;0179;1479502\",\"rsmi\":\"Cl[c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[Cl:13].[CH3:1][N:2]([c:3]1[c:4]([NH2:5])[cH:14][c:15]([Br:16])[cH:17][cH:18]1)[S:19]([CH3:20])(=[O:21])=[O:22]>CCN(C(C)C)C(C)C.CN1CCCC1=O>[CH3:1][N:2]([c:3]1[c:4]([NH:5][c:6]2[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]2[Cl:13])[cH:14][c:15]([Br:16])[cH:17][cH:18]1)[S:19]([CH3:20])(=[O:21])=[O:22]\"}",
"molecule": {
"id": "tak3jck4axel501fxdqxhqxx",
"inchikey": "UGJBTKNJBBUOAQ-UHFFFAOYSA-N",
"smiles": "CN(c1ccc(Br)cc1Nc1nc(Cl)ncc1Cl)S(C)(=O)=O"
},
"children": [
{
"id": "cmisc07wj01dj5iddtkwf4p7x",
"routeId": "cmisc07wi01de5iddxjfjral8",
"moleculeId": "av5v2qa2fvi7j7bpgfqqtfno",
"parentId": "cmisc07wj01dh5idd02eaz53d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140031351A1;0178;1479501\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([N:2]([CH3:1])[S:11]([CH3:12])(=[O:13])=[O:14])[cH:10][cH:9][c:7]([Br:8])[cH:6]1>C1CCOC1.CC(=O)O.[Fe]>[CH3:1][N:2]([c:3]1[c:4]([NH2:5])[cH:6][c:7]([Br:8])[cH:9][cH:10]1)[S:11]([CH3:12])(=[O:13])=[O:14]\"}",
"molecule": {
"id": "av5v2qa2fvi7j7bpgfqqtfno",
"inchikey": "UFHONEUSCSVWJH-UHFFFAOYSA-N",
"smiles": "CN(c1ccc(Br)cc1N)S(C)(=O)=O"
},
"children": [
{
"id": "cmisc07wk01dn5iddsgajd99e",
"routeId": "cmisc07wi01de5iddxjfjral8",
"moleculeId": "gdap8pcrskk1mytxvtlwvlru",
"parentId": "cmisc07wj01dj5iddtkwf4p7x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gdap8pcrskk1mytxvtlwvlru",
"inchikey": "VPUAAVPUYCHXMP-UHFFFAOYSA-N",
"smiles": "CN(c1ccc(Br)cc1[N+](=O)[O-])S(C)(=O)=O"
},
"children": []
}
]
},
{
"id": "cmisc07wj01dk5iddnpqiers1",
"routeId": "cmisc07wi01de5iddxjfjral8",
"moleculeId": "cdnzdi3xs3zek9drhtit5f1c",
"parentId": "cmisc07wj01dh5idd02eaz53d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cdnzdi3xs3zek9drhtit5f1c",
"inchikey": "GIKMWFAAEIACRF-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Cl)c(Cl)n1"
},
"children": []
}
]
}
]
}
}