Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CON(C)C(=O)Nc1ccc(N2CCOC2=O)c(Cl)c1
InChiKey
WFZSFGLZGJBMHR-UHFFFAOYSA-N
Route Signature
178ae199b1e54cbe94e4a227b75cdbf63663b1f7ec0348b1080d106e93788f1f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ca96729fd241b637259d99f4",
"signature": "178ae199b1e54cbe94e4a227b75cdbf63663b1f7ec0348b1080d106e93788f1f",
"contentHash": "85df8c1bf171c669f9f02a7b4c2b45cebf1d6624f655263a6f967bf7d4c94472",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_e2af6b905f6f5dfdc3d60bcd",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-03070",
"moleculeId": "sa_48b807d83d059886da69c466",
"smiles": "CON(C)C(=O)Nc1ccc(N2CCOC2=O)c(Cl)c1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_48b807d83d059886da69c466",
"inchikey": "WFZSFGLZGJBMHR-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)Nc1ccc(N2CCOC2=O)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6662",
"routeId": "sa_ca96729fd241b637259d99f4",
"moleculeId": "sa_48b807d83d059886da69c466",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_48b807d83d059886da69c466",
"inchikey": "WFZSFGLZGJBMHR-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)Nc1ccc(N2CCOC2=O)c(Cl)c1"
},
"smiles": "CON(C)C(=O)Nc1ccc(N2CCOC2=O)c(Cl)c1",
"reactionStepId": "sa_a8af1e8344cc95475199b6ac",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04226612;;72036\",\"rsmi\":\"Cl[C:5]([N:3]([O:2][CH3:1])[CH3:4])=[O:6].[NH2:7][c:8]1[cH:9][c:10]([Cl:11])[c:12]([N:13]2[CH2:14][CH2:15][O:16][C:17]2=[O:18])[cH:19][cH:20]1>CCN(CC)CC>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[cH:9][c:10]([Cl:11])[c:12]([N:13]2[CH2:14][CH2:15][O:16][C:17]2=[O:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[C:5]([N:3]([O:2][CH3:1])[CH3:4])=[O:6].[NH2:7][c:8]1[cH:9][c:10]([Cl:11])[c:12]([N:13]2[CH2:14][CH2:15][O:16][C:17]2=[O:18])[cH:19][cH:20]1>CCN(CC)CC>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[cH:9][c:10]([Cl:11])[c:12]([N:13]2[CH2:14][CH2:15][O:16][C:17]2=[O:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_a8af1e8344cc95475199b6ac",
"reactionHash": "5db9b4b1f18fc671789e3ba8384e6f156a99e45a39305fac7ea9318deebe24e4"
},
"children": [
{
"id": "6663",
"routeId": "sa_ca96729fd241b637259d99f4",
"moleculeId": "sa_3b19458ef45fd1a48cde24ab",
"parentId": "6662",
"isLeaf": true,
"molecule": {
"id": "sa_3b19458ef45fd1a48cde24ab",
"inchikey": "SHQJHXLWZDMQEJ-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)Cl"
},
"smiles": "CON(C)C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6664",
"routeId": "sa_ca96729fd241b637259d99f4",
"moleculeId": "sa_c95dd9cc91a34a8eb9d84bdc",
"parentId": "6662",
"isLeaf": false,
"molecule": {
"id": "sa_c95dd9cc91a34a8eb9d84bdc",
"inchikey": "WHDXRQWSZBQUPI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCOC2=O)c(Cl)c1"
},
"smiles": "Nc1ccc(N2CCOC2=O)c(Cl)c1",
"reactionStepId": "sa_dc8e147d24fc06523a0075d0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04226612;;72035\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([Cl:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][C:11]2=[O:12])[cH:13][cH:14]1>C1CCOC1.[H][H].[Pd]>[NH2:1][c:2]1[cH:3][c:4]([Cl:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][C:11]2=[O:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([Cl:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][C:11]2=[O:12])[cH:13][cH:14]1>C1CCOC1.[H][H].[Pd]>[NH2:1][c:2]1[cH:3][c:4]([Cl:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][C:11]2=[O:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_dc8e147d24fc06523a0075d0",
"reactionHash": "04e5629d992f3390d42ffdf75e57e848479cb10524ce9b4341c25009053d36e9"
},
"children": [
{
"id": "6665",
"routeId": "sa_ca96729fd241b637259d99f4",
"moleculeId": "sa_56a6506b7b5cc3e855cca33a",
"parentId": "6664",
"isLeaf": false,
"molecule": {
"id": "sa_56a6506b7b5cc3e855cca33a",
"inchikey": "HRSHOKBFGVUBTJ-UHFFFAOYSA-N",
"smiles": "O=C1OCCN1c1ccc([N+](=O)[O-])cc1Cl"
},
"smiles": "O=C1OCCN1c1ccc([N+](=O)[O-])cc1Cl",
"reactionStepId": "sa_8b3cadc493b6828e5be0049b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04226612;;72034\",\"rsmi\":\"Cl[CH2:5][CH2:4][O:3][C:2](=[O:1])[NH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]1>CCO.CO.CO.[Na+]>[O:1]=[C:2]1[O:3][CH2:4][CH2:5][N:6]1[c:7]1[c:8]([Cl:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:5][CH2:4][O:3][C:2](=[O:1])[NH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]1>CCO.CO.CO.[Na+]>[O:1]=[C:2]1[O:3][CH2:4][CH2:5][N:6]1[c:7]1[c:8]([Cl:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_8b3cadc493b6828e5be0049b",
"reactionHash": "5025d0e43e3623278c869344ad9bd960d55e27ff3da194deae826d7ab387d989"
},
"children": [
{
"id": "6666",
"routeId": "sa_ca96729fd241b637259d99f4",
"moleculeId": "sa_4efea020341dae200578b05a",
"parentId": "6665",
"isLeaf": false,
"molecule": {
"id": "sa_4efea020341dae200578b05a",
"inchikey": "SHQBPTLHLKKABS-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1Cl)OCCCl"
},
"smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1Cl)OCCCl",
"reactionStepId": "sa_afde1e0ab67a98d1e8a7b8a3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04226612;;72033\",\"rsmi\":\"[O:1]=[C:2]=[N:3][c:4]1[c:5]([Cl:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1.[OH:14][CH2:15][CH2:16][Cl:17]>CCCCCC.CCOCC>[O:1]=[C:2]([NH:3][c:4]1[c:5]([Cl:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1)[O:14][CH2:15][CH2:16][Cl:17]\"},\"mapped_reaction_smiles\":\"[O:1]=[C:2]=[N:3][c:4]1[c:5]([Cl:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1.[OH:14][CH2:15][CH2:16][Cl:17]>CCCCCC.CCOCC>[O:1]=[C:2]([NH:3][c:4]1[c:5]([Cl:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1)[O:14][CH2:15][CH2:16][Cl:17]\"}",
"reactionStep": {
"id": "sa_afde1e0ab67a98d1e8a7b8a3",
"reactionHash": "e80236b7953d4faf0b47d1f89780e0b496117816ecea3a14739c26dedc7d7253"
},
"children": [
{
"id": "6667",
"routeId": "sa_ca96729fd241b637259d99f4",
"moleculeId": "sa_845f548e700c145fc33c42d5",
"parentId": "6666",
"isLeaf": true,
"molecule": {
"id": "sa_845f548e700c145fc33c42d5",
"inchikey": "POLDSAUWRJCSOK-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc([N+](=O)[O-])cc1Cl"
},
"smiles": "O=C=Nc1ccc([N+](=O)[O-])cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6668",
"routeId": "sa_ca96729fd241b637259d99f4",
"moleculeId": "sa_0a11d89b583c21439763bf72",
"parentId": "6666",
"isLeaf": true,
"molecule": {
"id": "sa_0a11d89b583c21439763bf72",
"inchikey": "SZIFAVKTNFCBPC-UHFFFAOYSA-N",
"smiles": "OCCCl"
},
"smiles": "OCCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}