Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(CC=O)cccc1NS(C)(=O)=O
InChiKey
ALASUFAGDIHXCO-UHFFFAOYSA-N
Route Signature
e770e1ec5b057971759efa76fd2a3f112034c8e7b079e2063cf74fc94d6ceceb
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_da6fcb8ad5428056a5185d0e",
"signature": "e770e1ec5b057971759efa76fd2a3f112034c8e7b079e2063cf74fc94d6ceceb",
"contentHash": "96e3891d2ee9c9f59bbf88dd237fb47083e8493bcb07adfdf8d1caed782baec1",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_b3e39d3ca67a05dc53dc7f2a",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04071",
"moleculeId": "sa_648bb2e04faa6feb4e03b572",
"smiles": "Cc1c(CC=O)cccc1NS(C)(=O)=O",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_648bb2e04faa6feb4e03b572",
"inchikey": "ALASUFAGDIHXCO-UHFFFAOYSA-N",
"smiles": "Cc1c(CC=O)cccc1NS(C)(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7151",
"routeId": "sa_da6fcb8ad5428056a5185d0e",
"moleculeId": "sa_648bb2e04faa6feb4e03b572",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_648bb2e04faa6feb4e03b572",
"inchikey": "ALASUFAGDIHXCO-UHFFFAOYSA-N",
"smiles": "Cc1c(CC=O)cccc1NS(C)(=O)=O"
},
"smiles": "Cc1c(CC=O)cccc1NS(C)(=O)=O",
"reactionStepId": "sa_c93f691a1d12a79ef02bfc28",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06057349;;472065\",\"rsmi\":\"C[OH:15].N#[C:14][CH2:13][c:12]1[c:2]([CH3:1])[c:3]([NH:4][S:5]([CH3:6])(=[O:7])=[O:8])[cH:9][cH:10][cH:11]1>C1CCOC1.CC(C)C[Al+]CC(C)C.[HH]>[CH3:1][c:2]1[c:3]([NH:4][S:5]([CH3:6])(=[O:7])=[O:8])[cH:9][cH:10][cH:11][c:12]1[CH2:13][CH:14]=[O:15]\"},\"mapped_reaction_smiles\":\"C[OH:15].N#[C:14][CH2:13][c:12]1[c:2]([CH3:1])[c:3]([NH:4][S:5]([CH3:6])(=[O:7])=[O:8])[cH:9][cH:10][cH:11]1>C1CCOC1.CC(C)C[Al+]CC(C)C.[HH]>[CH3:1][c:2]1[c:3]([NH:4][S:5]([CH3:6])(=[O:7])=[O:8])[cH:9][cH:10][cH:11][c:12]1[CH2:13][CH:14]=[O:15]\"}",
"reactionStep": {
"id": "sa_c93f691a1d12a79ef02bfc28",
"reactionHash": "3a7e7a67eafa64b8d654d78fcb84fd6fca4d656520a86683f8758027e5594d0c"
},
"children": [
{
"id": "7152",
"routeId": "sa_da6fcb8ad5428056a5185d0e",
"moleculeId": "sa_aafd4874cdffc57a1e9a38d7",
"parentId": "7151",
"isLeaf": false,
"molecule": {
"id": "sa_aafd4874cdffc57a1e9a38d7",
"inchikey": "IRQONEBVWTYEPK-UHFFFAOYSA-N",
"smiles": "Cc1c(CC#N)cccc1NS(C)(=O)=O"
},
"smiles": "Cc1c(CC#N)cccc1NS(C)(=O)=O",
"reactionStepId": "sa_fba740abe2f7d8bd76516f7c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06057349;;472064\",\"rsmi\":\"Cl[S:5]([CH3:6])(=[O:7])=[O:8].[CH3:1][c:2]1[c:3]([NH2:4])[cH:9][cH:10][cH:11][c:12]1[CH2:13][C:14]#[N:15]>c1ccncc1>[CH3:1][c:2]1[c:3]([NH:4][S:5]([CH3:6])(=[O:7])=[O:8])[cH:9][cH:10][cH:11][c:12]1[CH2:13][C:14]#[N:15]\"},\"mapped_reaction_smiles\":\"Cl[S:5]([CH3:6])(=[O:7])=[O:8].[CH3:1][c:2]1[c:3]([NH2:4])[cH:9][cH:10][cH:11][c:12]1[CH2:13][C:14]#[N:15]>c1ccncc1>[CH3:1][c:2]1[c:3]([NH:4][S:5]([CH3:6])(=[O:7])=[O:8])[cH:9][cH:10][cH:11][c:12]1[CH2:13][C:14]#[N:15]\"}",
"reactionStep": {
"id": "sa_fba740abe2f7d8bd76516f7c",
"reactionHash": "32b08124e2ba6ebd10da83b972854cdc6ee8366a7d9927bce56ecff965b1a72d"
},
"children": [
{
"id": "7153",
"routeId": "sa_da6fcb8ad5428056a5185d0e",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "7152",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7154",
"routeId": "sa_da6fcb8ad5428056a5185d0e",
"moleculeId": "sa_2e040b5df8fe3eef7223f96c",
"parentId": "7152",
"isLeaf": false,
"molecule": {
"id": "sa_2e040b5df8fe3eef7223f96c",
"inchikey": "YAMIWXFBFOIBKH-UHFFFAOYSA-N",
"smiles": "Cc1c(N)cccc1CC#N"
},
"smiles": "Cc1c(N)cccc1CC#N",
"reactionStepId": "sa_e7c825816d099b65e8d27ce9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06057349;;472063\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:2]([CH3:1])[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][cH:9]1>CCOC(C)=O.[H][H].[Pd]>[CH3:1][c:2]1[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][cH:9][c:10]1[NH2:11]\"},\"mapped_reaction_smiles\":\"O=[N+:11]([O-])[c:10]1[c:2]([CH3:1])[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][cH:9]1>CCOC(C)=O.[H][H].[Pd]>[CH3:1][c:2]1[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][cH:9][c:10]1[NH2:11]\"}",
"reactionStep": {
"id": "sa_e7c825816d099b65e8d27ce9",
"reactionHash": "822dea6c32894a74cd00791b34fe0098b00897d555861140b7cb72213829bce2"
},
"children": [
{
"id": "7155",
"routeId": "sa_da6fcb8ad5428056a5185d0e",
"moleculeId": "sa_bddca396e259d919af424263",
"parentId": "7154",
"isLeaf": false,
"molecule": {
"id": "sa_bddca396e259d919af424263",
"inchikey": "CFNZYZHZLNOYFQ-UHFFFAOYSA-N",
"smiles": "Cc1c(CC#N)cccc1[N+](=O)[O-]"
},
"smiles": "Cc1c(CC#N)cccc1[N+](=O)[O-]",
"reactionStepId": "sa_7417fe0b1b354c2695d934ad",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06057349;;472062\",\"rsmi\":\"Cl[CH2:4][c:3]1[c:2]([CH3:1])[c:10]([N+:11](=[O:12])[O-:13])[cH:9][cH:8][cH:7]1.[CH:5]#[N:6]>CCOCC.CN(C)C=O.I.[Na+].[Na+]>[CH3:1][c:2]1[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][cH:9][c:10]1[N+:11](=[O:12])[O-:13]\"},\"mapped_reaction_smiles\":\"Cl[CH2:4][c:3]1[c:2]([CH3:1])[c:10]([N+:11](=[O:12])[O-:13])[cH:9][cH:8][cH:7]1.[CH:5]#[N:6]>CCOCC.CN(C)C=O.I.[Na+].[Na+]>[CH3:1][c:2]1[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][cH:9][c:10]1[N+:11](=[O:12])[O-:13]\"}",
"reactionStep": {
"id": "sa_7417fe0b1b354c2695d934ad",
"reactionHash": "048321b28041dc499ba292c2aaf001855e1497c65273bf8084fac8b558a993d5"
},
"children": [
{
"id": "7156",
"routeId": "sa_da6fcb8ad5428056a5185d0e",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "7155",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7157",
"routeId": "sa_da6fcb8ad5428056a5185d0e",
"moleculeId": "sa_560399652b11c0f20f4084a8",
"parentId": "7155",
"isLeaf": true,
"molecule": {
"id": "sa_560399652b11c0f20f4084a8",
"inchikey": "XZNDXQGZPOZITR-UHFFFAOYSA-N",
"smiles": "Cc1c(CCl)cccc1[N+](=O)[O-]"
},
"smiles": "Cc1c(CCl)cccc1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "7158",
"routeId": "sa_da6fcb8ad5428056a5185d0e",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "7151",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}