Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1
InChiKey
QZZARMYSHWPFSK-UHFFFAOYSA-N
Route Signature
e5b71ba239309342a3022a46a6c251a6c3dc3d10e6c6a82407d6cb794e02ca3f
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_17c80d7cf580ec4a75bd728d",
"signature": "e5b71ba239309342a3022a46a6c251a6c3dc3d10e6c6a82407d6cb794e02ca3f",
"contentHash": "904ce26622f3047cd4b96b014d658ece978a71c408a58af39837cd95c267673f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_d2a7b7a52d56427fda0ea819",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01209",
"moleculeId": "sa_7e86cdfd6cc24a710563eb10",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7e86cdfd6cc24a710563eb10",
"inchikey": "QZZARMYSHWPFSK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "5323",
"routeId": "sa_17c80d7cf580ec4a75bd728d",
"moleculeId": "sa_7e86cdfd6cc24a710563eb10",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7e86cdfd6cc24a710563eb10",
"inchikey": "QZZARMYSHWPFSK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1",
"reactionStepId": "sa_6f7457c9b10b6d176bad417d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06166015;;495769\",\"rsmi\":\"O=[CH:14][c:15]1[c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21][cH:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:23]1>CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21][cH:22]2)[CH2:23]1\"},\"mapped_reaction_smiles\":\"O=[CH:14][c:15]1[c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21][cH:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:23]1>CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21][cH:22]2)[CH2:23]1\"}",
"reactionStep": {
"id": "sa_6f7457c9b10b6d176bad417d",
"reactionHash": "e6d6658ad01e9ff7d1f92da4b487214b85c5018841ce8e33c536a6b3cf30e4e0"
},
"children": [
{
"id": "5324",
"routeId": "sa_17c80d7cf580ec4a75bd728d",
"moleculeId": "sa_ff9ec2a078dc261469bbe97c",
"parentId": "5323",
"isLeaf": true,
"molecule": {
"id": "sa_ff9ec2a078dc261469bbe97c",
"inchikey": "LLMLNAVBOAMOEE-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(Cl)c1Cl"
},
"smiles": "O=Cc1cccc(Cl)c1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5325",
"routeId": "sa_17c80d7cf580ec4a75bd728d",
"moleculeId": "sa_374dd4561e340c762f908bd6",
"parentId": "5323",
"isLeaf": false,
"molecule": {
"id": "sa_374dd4561e340c762f908bd6",
"inchikey": "WIEJVMZWPIUWHO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC1CCNC1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCNC1",
"reactionStepId": "sa_37885910644b38f781934cd5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06166015;;495768\",\"rsmi\":\"c1ccc(C[N:13]2[CH2:12][CH2:11][CH:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:14]2)cc1>CC(=O)O.CO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:14]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[N:13]2[CH2:12][CH2:11][CH:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:14]2)cc1>CC(=O)O.CO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:14]1\"}",
"reactionStep": {
"id": "sa_37885910644b38f781934cd5",
"reactionHash": "69e2780386b554d4d9df64012a434ed576784288b06ca89f2eeb7fc7474db85f"
},
"children": [
{
"id": "5326",
"routeId": "sa_17c80d7cf580ec4a75bd728d",
"moleculeId": "sa_0bb0e059ea561fedc161dac5",
"parentId": "5325",
"isLeaf": false,
"molecule": {
"id": "sa_0bb0e059ea561fedc161dac5",
"inchikey": "MHRKPCRXBAHJGS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC1CCN(Cc2ccccc2)C1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(Cc2ccccc2)C1",
"reactionStepId": "sa_58ad92c69e2461dedbad4b5a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06166015;;495767\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21]1\"}",
"reactionStep": {
"id": "sa_58ad92c69e2461dedbad4b5a",
"reactionHash": "9bd03373951a20a1045a4f6de5585e2a4e731bf53e7807f09fb90ea4b4accd80"
},
"children": [
{
"id": "5327",
"routeId": "sa_17c80d7cf580ec4a75bd728d",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "5326",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5328",
"routeId": "sa_17c80d7cf580ec4a75bd728d",
"moleculeId": "sa_93264619b4c89f5fcb0d618a",
"parentId": "5326",
"isLeaf": false,
"molecule": {
"id": "sa_93264619b4c89f5fcb0d618a",
"inchikey": "SUAKIVNGQVUKJA-UHFFFAOYSA-N",
"smiles": "NCC1CCN(Cc2ccccc2)C1"
},
"smiles": "NCC1CCN(Cc2ccccc2)C1",
"reactionStepId": "sa_3832ccb8985025e13138fa79",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06166015;;495766\",\"rsmi\":\"O=[C:2]([NH2:1])[CH:3]1[CH2:4][C:5](=O)[N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1\"},\"mapped_reaction_smiles\":\"O=[C:2]([NH2:1])[CH:3]1[CH2:4][C:5](=O)[N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1\"}",
"reactionStep": {
"id": "sa_3832ccb8985025e13138fa79",
"reactionHash": "9c2853b22a67b2caecded44d39b973df8a3d209da835301c4153b30a6c1ede46"
},
"children": [
{
"id": "5329",
"routeId": "sa_17c80d7cf580ec4a75bd728d",
"moleculeId": "sa_c76630868b11928c0172e6dd",
"parentId": "5328",
"isLeaf": false,
"molecule": {
"id": "sa_c76630868b11928c0172e6dd",
"inchikey": "GXFFGHGZXQWFHG-UHFFFAOYSA-N",
"smiles": "NC(=O)C1CC(=O)N(Cc2ccccc2)C1"
},
"smiles": "NC(=O)C1CC(=O)N(Cc2ccccc2)C1",
"reactionStepId": "sa_d5f50a5034c2bc265f01c1b3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06166015;;495765\",\"rsmi\":\"CO[C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1.[NH3:1]>CO>[NH2:1][C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1\"},\"mapped_reaction_smiles\":\"CO[C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1.[NH3:1]>CO>[NH2:1][C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1\"}",
"reactionStep": {
"id": "sa_d5f50a5034c2bc265f01c1b3",
"reactionHash": "50a3d0051c52c1367bbe3765ea72c20f49bbf5ec995188dd408a9f0b07def36e"
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"children": [
{
"id": "5330",
"routeId": "sa_17c80d7cf580ec4a75bd728d",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "5329",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5331",
"routeId": "sa_17c80d7cf580ec4a75bd728d",
"moleculeId": "sa_c53c36adc47cdca932594ae5",
"parentId": "5329",
"isLeaf": true,
"molecule": {
"id": "sa_c53c36adc47cdca932594ae5",
"inchikey": "WTRWSSDZHQOPJI-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CC(=O)N(Cc2ccccc2)C1"
},
"smiles": "COC(=O)C1CC(=O)N(Cc2ccccc2)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}