Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1nnn[nH]1
InChiKey
BIINQEZIWVDJML-UHFFFAOYSA-N
Route Signature
5eac5cd632b9f326177b4b74fda6b29abde8885a7c03e6a4ae606ffef3afd6d8
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bcfb720a915df14cf63b7f23",
"signature": "5eac5cd632b9f326177b4b74fda6b29abde8885a7c03e6a4ae606ffef3afd6d8",
"contentHash": "f84207f6e69f0a376a100b89c2c67e881f72b8adf35b79a837bf2818fe61db0a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_b1191ace23c7f86c023019ac",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07012",
"moleculeId": "sa_e8d7fe36b5bfb3b36fe819ca",
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1nnn[nH]1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e8d7fe36b5bfb3b36fe819ca",
"inchikey": "BIINQEZIWVDJML-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1nnn[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16079",
"routeId": "sa_bcfb720a915df14cf63b7f23",
"moleculeId": "sa_e8d7fe36b5bfb3b36fe819ca",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e8d7fe36b5bfb3b36fe819ca",
"inchikey": "BIINQEZIWVDJML-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1nnn[nH]1"
},
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1nnn[nH]1",
"reactionStepId": "sa_7b27c21361679c824cabfea1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04962203;;219830\",\"rsmi\":\"CCCC[Sn](CCCC)(CCCC)[N:27]=[N+:26]=[N-:25].[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[C:23]#[N:24]>CC(=O)O.CCO.CCOCC.ClCCl>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[c:23]1[n:24][n:25][n:26][nH:27]1\"},\"mapped_reaction_smiles\":\"CCCC[Sn](CCCC)(CCCC)[N:27]=[N+:26]=[N-:25].[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[C:23]#[N:24]>CC(=O)O.CCO.CCOCC.ClCCl>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[c:23]1[n:24][n:25][n:26][nH:27]1\"}",
"reactionStep": {
"id": "sa_7b27c21361679c824cabfea1",
"reactionHash": "9d52420c7c8cbd7317ed7fb2ebc6755d6ba376c8bf6cb2750e9283c938de616d"
},
"children": [
{
"id": "16080",
"routeId": "sa_bcfb720a915df14cf63b7f23",
"moleculeId": "sa_621ec5bcd323831ca2ca3ae6",
"parentId": "16079",
"isLeaf": false,
"molecule": {
"id": "sa_621ec5bcd323831ca2ca3ae6",
"inchikey": "IMJCADYYNDNWLH-UHFFFAOYSA-N",
"smiles": "CC(C#N)Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1"
},
"smiles": "CC(C#N)Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1",
"reactionStepId": "sa_a37fd7703b9123c835ae002b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04962203;;219832\",\"rsmi\":\"O=[C:3]([CH:2]([CH3:1])[O:5][c:6]1[cH:7][c:8]([CH:9]=[CH:10][c:11]2[n:12][c:13]3[cH:14][c:15]([Cl:16])[cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:22][cH:23][cH:24]1)[NH2:4]>CC#N.ClCCl>[CH3:1][CH:2]([C:3]#[N:4])[O:5][c:6]1[cH:7][c:8]([CH:9]=[CH:10][c:11]2[n:12][c:13]3[cH:14][c:15]([Cl:16])[cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:22][cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"O=[C:3]([CH:2]([CH3:1])[O:5][c:6]1[cH:7][c:8]([CH:9]=[CH:10][c:11]2[n:12][c:13]3[cH:14][c:15]([Cl:16])[cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:22][cH:23][cH:24]1)[NH2:4]>CC#N.ClCCl>[CH3:1][CH:2]([C:3]#[N:4])[O:5][c:6]1[cH:7][c:8]([CH:9]=[CH:10][c:11]2[n:12][c:13]3[cH:14][c:15]([Cl:16])[cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:22][cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_a37fd7703b9123c835ae002b",
"reactionHash": "a691de3af7d46783a38f1eb880131eb039ede0f7f26653e57848616ad3f3d35b"
},
"children": [
{
"id": "16081",
"routeId": "sa_bcfb720a915df14cf63b7f23",
"moleculeId": "sa_d32b4ec7bd7ea76a956cab3c",
"parentId": "16080",
"isLeaf": false,
"molecule": {
"id": "sa_d32b4ec7bd7ea76a956cab3c",
"inchikey": "PQMMCTJMCWCNLS-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(N)=O"
},
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(N)=O",
"reactionStepId": "sa_c9f53cdb6ca47b3a3551f5b0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04962203;;219831\",\"rsmi\":\"O[C:23]([CH:2]([CH3:1])[O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)=[O:25].[NH3:24]>CCN(CC)CC.CCOC(=O)Cl.ClCCl>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[C:23]([NH2:24])=[O:25]\"},\"mapped_reaction_smiles\":\"O[C:23]([CH:2]([CH3:1])[O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)=[O:25].[NH3:24]>CCN(CC)CC.CCOC(=O)Cl.ClCCl>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[C:23]([NH2:24])=[O:25]\"}",
"reactionStep": {
"id": "sa_c9f53cdb6ca47b3a3551f5b0",
"reactionHash": "96fc9c1cf6a53ea3dcad9569dec4ec3bf9bb67f4dd43a3ba60fc204efda5b008"
},
"children": [
{
"id": "16082",
"routeId": "sa_bcfb720a915df14cf63b7f23",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "16081",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16083",
"routeId": "sa_bcfb720a915df14cf63b7f23",
"moleculeId": "sa_41d04c1468fa4c053dd951fb",
"parentId": "16081",
"isLeaf": true,
"molecule": {
"id": "sa_41d04c1468fa4c053dd951fb",
"inchikey": "XNLJGFSXSWPVCV-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O"
},
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "16084",
"routeId": "sa_bcfb720a915df14cf63b7f23",
"moleculeId": "sa_10d064ffb5a561192f85272b",
"parentId": "16079",
"isLeaf": true,
"molecule": {
"id": "sa_10d064ffb5a561192f85272b",
"inchikey": "JKVRTUCVPZTEQZ-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[N]=[N+]=[N-]"
},
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[N]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}