Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(Cl)c2ncn(CCC(F)CO)c2n1
InChiKey
WKXIWQVKQZNQKK-UHFFFAOYSA-N
Route Signature
35b1ed7cec0a41b03f51c03b44bc7de43a82d235f47c4ea86b16c507dddba04a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d599afc4caee9df8e496f81e",
"signature": "35b1ed7cec0a41b03f51c03b44bc7de43a82d235f47c4ea86b16c507dddba04a",
"contentHash": "9408b76922bf25e19420b6ccbbad409cfbb66b4bd8af7a870211b45fbcc21fc1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_eeffc1e2981588da4413a271",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04422",
"moleculeId": "sa_4d1444af53305e27ee14b341",
"smiles": "Nc1nc(Cl)c2ncn(CCC(F)CO)c2n1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4d1444af53305e27ee14b341",
"inchikey": "WKXIWQVKQZNQKK-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c2ncn(CCC(F)CO)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15474",
"routeId": "sa_d599afc4caee9df8e496f81e",
"moleculeId": "sa_4d1444af53305e27ee14b341",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4d1444af53305e27ee14b341",
"inchikey": "WKXIWQVKQZNQKK-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c2ncn(CCC(F)CO)c2n1"
},
"smiles": "Nc1nc(Cl)c2ncn(CCC(F)CO)c2n1",
"reactionStepId": "sa_7e4887d828d5b7b6d96afd6a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04495190;;127727\",\"rsmi\":\"CCO[C:14]([CH:12]([CH2:11][CH2:10][n:9]1[cH:8][n:7][c:6]2[c:4]([Cl:5])[n:3][c:2]([NH2:1])[n:17][c:16]21)[F:13])=[O:15]>Cl.O=C(O)O.Br.[Li+].[Na+].[Na]>[NH2:1][c:2]1[n:3][c:4]([Cl:5])[c:6]2[n:7][cH:8][n:9]([CH2:10][CH2:11][CH:12]([F:13])[CH2:14][OH:15])[c:16]2[n:17]1\"},\"mapped_reaction_smiles\":\"CCO[C:14]([CH:12]([CH2:11][CH2:10][n:9]1[cH:8][n:7][c:6]2[c:4]([Cl:5])[n:3][c:2]([NH2:1])[n:17][c:16]21)[F:13])=[O:15]>Cl.O=C(O)O.Br.[Li+].[Na+].[Na]>[NH2:1][c:2]1[n:3][c:4]([Cl:5])[c:6]2[n:7][cH:8][n:9]([CH2:10][CH2:11][CH:12]([F:13])[CH2:14][OH:15])[c:16]2[n:17]1\"}",
"reactionStep": {
"id": "sa_7e4887d828d5b7b6d96afd6a",
"reactionHash": "a540db48757cf61ad3266ca3a7689301c0dc6f75bbccedff93d5220abf020820"
},
"children": [
{
"id": "15475",
"routeId": "sa_d599afc4caee9df8e496f81e",
"moleculeId": "sa_45f6a1fb0b20f8b534db12cb",
"parentId": "15474",
"isLeaf": false,
"molecule": {
"id": "sa_45f6a1fb0b20f8b534db12cb",
"inchikey": "VIAOXBGMRXOJTL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)CCn1cnc2c(Cl)nc(N)nc21"
},
"smiles": "CCOC(=O)C(F)CCn1cnc2c(Cl)nc(N)nc21",
"reactionStepId": "sa_ffaf78c0a647cb322ae3403d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04495190;;127726\",\"rsmi\":\"Br[CH2:9][CH2:8][CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[F:7].[n:10]1[cH:11][nH:12][c:13]2[c:14]([Cl:15])[n:16][c:17]([NH2:18])[n:19][c:20]12>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([F:7])[CH2:8][CH2:9][n:10]1[cH:11][n:12][c:13]2[c:14]([Cl:15])[n:16][c:17]([NH2:18])[n:19][c:20]12\"},\"mapped_reaction_smiles\":\"Br[CH2:9][CH2:8][CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[F:7].[n:10]1[cH:11][nH:12][c:13]2[c:14]([Cl:15])[n:16][c:17]([NH2:18])[n:19][c:20]12>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([F:7])[CH2:8][CH2:9][n:10]1[cH:11][n:12][c:13]2[c:14]([Cl:15])[n:16][c:17]([NH2:18])[n:19][c:20]12\"}",
"reactionStep": {
"id": "sa_ffaf78c0a647cb322ae3403d",
"reactionHash": "53fed426aec7510e03729a70e66cf211c1487d5bf6d27001f4a67afe2059d3bb"
},
"children": [
{
"id": "15476",
"routeId": "sa_d599afc4caee9df8e496f81e",
"moleculeId": "sa_db6e92cbc770393c8c5d3928",
"parentId": "15475",
"isLeaf": false,
"molecule": {
"id": "sa_db6e92cbc770393c8c5d3928",
"inchikey": "OPBXPKBISMJQBN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)CCBr"
},
"smiles": "CCOC(=O)C(F)CCBr",
"reactionStepId": "sa_7046d788d07f30af3255c596",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04495190;;127725\",\"rsmi\":\"O1[C:4](=[O:5])[CH:6]([F:7])[CH2:8][CH2:9]1.[BrH:10].[CH3:1][CH2:2][OH:3]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([F:7])[CH2:8][CH2:9][Br:10]\"},\"mapped_reaction_smiles\":\"O1[C:4](=[O:5])[CH:6]([F:7])[CH2:8][CH2:9]1.[BrH:10].[CH3:1][CH2:2][OH:3]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([F:7])[CH2:8][CH2:9][Br:10]\"}",
"reactionStep": {
"id": "sa_7046d788d07f30af3255c596",
"reactionHash": "999a0463cc50603996d258702c24ecddce037cce2f1933f2666cd56da9b84608"
},
"children": [
{
"id": "15477",
"routeId": "sa_d599afc4caee9df8e496f81e",
"moleculeId": "sa_70f4de2e51ba34b93e025a04",
"parentId": "15476",
"isLeaf": true,
"molecule": {
"id": "sa_70f4de2e51ba34b93e025a04",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"smiles": "Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15478",
"routeId": "sa_d599afc4caee9df8e496f81e",
"moleculeId": "sa_afaca116b303dc7d01346819",
"parentId": "15476",
"isLeaf": true,
"molecule": {
"id": "sa_afaca116b303dc7d01346819",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"smiles": "CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15479",
"routeId": "sa_d599afc4caee9df8e496f81e",
"moleculeId": "sa_e9998d90a60cda11bf52eeb4",
"parentId": "15476",
"isLeaf": true,
"molecule": {
"id": "sa_e9998d90a60cda11bf52eeb4",
"inchikey": "QSGGLAGTJDEIAN-UHFFFAOYSA-N",
"smiles": "O=C1OCCC1F"
},
"smiles": "O=C1OCCC1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15480",
"routeId": "sa_d599afc4caee9df8e496f81e",
"moleculeId": "sa_1badee10a0cbb1e76008f35b",
"parentId": "15475",
"isLeaf": true,
"molecule": {
"id": "sa_1badee10a0cbb1e76008f35b",
"inchikey": "RYYIULNRIVUMTQ-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c2[nH]cnc2n1"
},
"smiles": "Nc1nc(Cl)c2[nH]cnc2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}