Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1NCc2c([N+](=O)[O-])ccc(Br)c21
InChiKey
YNUCVFWNFLJQDW-UHFFFAOYSA-N
Route Signature
50ddb3a2eb8e9eeb1d11b396f62c97be464e9c3e97a213d4fee2593b910faaeb
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_29a4acc61d0de1c8629e74cf",
"signature": "50ddb3a2eb8e9eeb1d11b396f62c97be464e9c3e97a213d4fee2593b910faaeb",
"contentHash": "19fb65a60c9964a287e4be45a717a10ff1752a40ccc5618fe29668511cda4413",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_ab040bbcca8e8642116e1781",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08934",
"moleculeId": "sa_9d08bb29665c08281ea39e72",
"smiles": "O=C1NCc2c([N+](=O)[O-])ccc(Br)c21",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9d08bb29665c08281ea39e72",
"inchikey": "YNUCVFWNFLJQDW-UHFFFAOYSA-N",
"smiles": "O=C1NCc2c([N+](=O)[O-])ccc(Br)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8746",
"routeId": "sa_29a4acc61d0de1c8629e74cf",
"moleculeId": "sa_9d08bb29665c08281ea39e72",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9d08bb29665c08281ea39e72",
"inchikey": "YNUCVFWNFLJQDW-UHFFFAOYSA-N",
"smiles": "O=C1NCc2c([N+](=O)[O-])ccc(Br)c21"
},
"smiles": "O=C1NCc2c([N+](=O)[O-])ccc(Br)c21",
"reactionStepId": "sa_9dabd3120c73b7ce9672647b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070161648A1;0299;473227\",\"rsmi\":\"CO[C:2](=[O:1])[c:14]1[c:5]([CH2:4]Br)[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]1[Br:13].[NH3:3]>C1CCOC1.O>[O:1]=[C:2]1[NH:3][CH2:4][c:5]2[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]([Br:13])[c:14]21\"},\"mapped_reaction_smiles\":\"CO[C:2](=[O:1])[c:14]1[c:5]([CH2:4]Br)[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]1[Br:13].[NH3:3]>C1CCOC1.O>[O:1]=[C:2]1[NH:3][CH2:4][c:5]2[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]([Br:13])[c:14]21\"}",
"reactionStep": {
"id": "sa_9dabd3120c73b7ce9672647b",
"reactionHash": "4709ae14121ae619c083d4dc02282433865f4d535026e2c2fef45dbc35c7c153"
},
"children": [
{
"id": "8747",
"routeId": "sa_29a4acc61d0de1c8629e74cf",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "8746",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8748",
"routeId": "sa_29a4acc61d0de1c8629e74cf",
"moleculeId": "sa_2a2bd8176691fbb1de335dae",
"parentId": "8746",
"isLeaf": false,
"molecule": {
"id": "sa_2a2bd8176691fbb1de335dae",
"inchikey": "YSFLWMRMBJSAJJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Br)ccc([N+](=O)[O-])c1CBr"
},
"smiles": "COC(=O)c1c(Br)ccc([N+](=O)[O-])c1CBr",
"reactionStepId": "sa_68b3720dce2b8d2d224e0da6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070161648A1;0298;473226\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][c:15]1[Br:16]>CS(C)=O.ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH2:7][Br:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][c:15]1[Br:16]\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][c:15]1[Br:16]>CS(C)=O.ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH2:7][Br:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][c:15]1[Br:16]\"}",
"reactionStep": {
"id": "sa_68b3720dce2b8d2d224e0da6",
"reactionHash": "2c58cd6348abac58c2aec824c18a320f05f85bf47aeadd67ceb407f604bfd371"
},
"children": [
{
"id": "8749",
"routeId": "sa_29a4acc61d0de1c8629e74cf",
"moleculeId": "sa_0f3f65c5f6e06367cfe538d5",
"parentId": "8748",
"isLeaf": true,
"molecule": {
"id": "sa_0f3f65c5f6e06367cfe538d5",
"inchikey": "OBAPNCIKBLBVIO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Br)ccc([N+](=O)[O-])c1C"
},
"smiles": "COC(=O)c1c(Br)ccc([N+](=O)[O-])c1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8750",
"routeId": "sa_29a4acc61d0de1c8629e74cf",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8748",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}