Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O
InChiKey
WPKZSCOZRNRQRM-UHFFFAOYSA-N
Route Signature
480efcda55dccd69ea8c336badddf444b965bb1b78a3d568e757c6c719eca40e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9446038905a72a5ed77874f6",
"signature": "480efcda55dccd69ea8c336badddf444b965bb1b78a3d568e757c6c719eca40e",
"contentHash": "d06d63ac057593b71bf6155104f85feade79158bd70dc1721c733cc6cab80ba8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_6ad2dec5aad080edb7620ba9",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09132",
"moleculeId": "sa_b34647de68dbadc81f1b963c",
"smiles": "CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b34647de68dbadc81f1b963c",
"inchikey": "WPKZSCOZRNRQRM-UHFFFAOYSA-N",
"smiles": "CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "8838",
"routeId": "sa_9446038905a72a5ed77874f6",
"moleculeId": "sa_b34647de68dbadc81f1b963c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b34647de68dbadc81f1b963c",
"inchikey": "WPKZSCOZRNRQRM-UHFFFAOYSA-N",
"smiles": "CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O"
},
"smiles": "CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O",
"reactionStepId": "sa_5057178ebc3841623207fc02",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080299076A1;0318;638916\",\"rsmi\":\"[CH3:1][CH2:2][O:3][c:4]1[c:5]([NH2:6])[cH:19][cH:20][cH:21][cH:22]1.o1[c:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[n:15][c:16]1[CH2:17][CH3:18]>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][c:4]1[c:5](-[n:6]2[c:7](=[O:8])[c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[n:15][c:16]2[CH2:17][CH3:18])[cH:19][cH:20][cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][c:4]1[c:5]([NH2:6])[cH:19][cH:20][cH:21][cH:22]1.o1[c:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[n:15][c:16]1[CH2:17][CH3:18]>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][c:4]1[c:5](-[n:6]2[c:7](=[O:8])[c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[n:15][c:16]2[CH2:17][CH3:18])[cH:19][cH:20][cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_5057178ebc3841623207fc02",
"reactionHash": "8f141e08b9899b33e0553de2d7964d9be3ece350d1dd6891e08ff50b8f33c44e"
},
"children": [
{
"id": "8839",
"routeId": "sa_9446038905a72a5ed77874f6",
"moleculeId": "sa_ed29897f3dd7e26b51a97f8c",
"parentId": "8838",
"isLeaf": false,
"molecule": {
"id": "sa_ed29897f3dd7e26b51a97f8c",
"inchikey": "FSLNYVWFIGYFSY-UHFFFAOYSA-N",
"smiles": "CCc1nc2ccccc2c(=O)o1"
},
"smiles": "CCc1nc2ccccc2c(=O)o1",
"reactionStepId": "sa_c72172ca96b753695d989429",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080299076A1;0317;638915\",\"rsmi\":\"O[C:11]([c:6]1[c:5]([NH:4][C:3]([CH2:2][CH3:1])=[O:13])[cH:10][cH:9][cH:8][cH:7]1)=[O:12]>CC(=O)OC(C)=O>[CH3:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[c:11](=[O:12])[o:13]1\"},\"mapped_reaction_smiles\":\"O[C:11]([c:6]1[c:5]([NH:4][C:3]([CH2:2][CH3:1])=[O:13])[cH:10][cH:9][cH:8][cH:7]1)=[O:12]>CC(=O)OC(C)=O>[CH3:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[c:11](=[O:12])[o:13]1\"}",
"reactionStep": {
"id": "sa_c72172ca96b753695d989429",
"reactionHash": "c5a9ba3dac6f690a8ecce3a32c06ae8dac9e0091476618b1ecf4a98a6ccef4ec"
},
"children": [
{
"id": "8840",
"routeId": "sa_9446038905a72a5ed77874f6",
"moleculeId": "sa_a2238dbcf0c00669c1bf5246",
"parentId": "8839",
"isLeaf": false,
"molecule": {
"id": "sa_a2238dbcf0c00669c1bf5246",
"inchikey": "CZERPPGRNIIZJK-UHFFFAOYSA-N",
"smiles": "CCC(=O)Nc1ccccc1C(=O)O"
},
"smiles": "CCC(=O)Nc1ccccc1C(=O)O",
"reactionStepId": "sa_a9316a490c8645ebd6c30651",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080299076A1;0316;638914\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[C:12](=[O:13])[OH:14]>CN(C)C=O>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[C:12](=[O:13])[OH:14]\"},\"mapped_reaction_smiles\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[C:12](=[O:13])[OH:14]>CN(C)C=O>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[C:12](=[O:13])[OH:14]\"}",
"reactionStep": {
"id": "sa_a9316a490c8645ebd6c30651",
"reactionHash": "320dda9aa57244283fdaea5bf1f737f33d1694951f3765e97e51903dd0ccad40"
},
"children": [
{
"id": "8841",
"routeId": "sa_9446038905a72a5ed77874f6",
"moleculeId": "sa_a5cbaa667cce04d28f2b345b",
"parentId": "8840",
"isLeaf": true,
"molecule": {
"id": "sa_a5cbaa667cce04d28f2b345b",
"inchikey": "RWZYAGGXGHYGMB-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1C(=O)O"
},
"smiles": "Nc1ccccc1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8842",
"routeId": "sa_9446038905a72a5ed77874f6",
"moleculeId": "sa_cba303886553496112f4e943",
"parentId": "8840",
"isLeaf": true,
"molecule": {
"id": "sa_cba303886553496112f4e943",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"smiles": "CCC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "8843",
"routeId": "sa_9446038905a72a5ed77874f6",
"moleculeId": "sa_19d81b61e26de958e31a4dd8",
"parentId": "8838",
"isLeaf": true,
"molecule": {
"id": "sa_19d81b61e26de958e31a4dd8",
"inchikey": "ULHFFAFDSSHFDA-UHFFFAOYSA-N",
"smiles": "CCOc1ccccc1N"
},
"smiles": "CCOc1ccccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}