Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1
InChiKey
QIPWRCMMJVINNW-UHFFFAOYSA-N
Route Content Hash
d129504156d18c87ced92a42b6862615e55ae60d40f928339ce97961ff0de42f
Route Signature
110d1c875fbae8d0eee260aaff57db94bc5e3b87cc3877e5f2cd80538ce4a147
Synthesis route with 2 steps (convergent)
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc07hw00025iddg63zzxit",
"signature": "110d1c875fbae8d0eee260aaff57db94bc5e3b87cc3877e5f2cd80538ce4a147",
"contentHash": "d129504156d18c87ced92a42b6862615e55ae60d40f928339ce97961ff0de42f",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07hw00015iddjm61lyyt",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03156",
"moleculeId": "gdbwa3b0j02w0tqmo7kbdqvr",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gdbwa3b0j02w0tqmo7kbdqvr",
"inchikey": "QIPWRCMMJVINNW-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07hz00035idda37xc81j",
"routeId": "cmisc07hw00025iddg63zzxit",
"moleculeId": "gdbwa3b0j02w0tqmo7kbdqvr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09278915B2;0427;1734563\",\"rsmi\":\"Br[CH2:14][c:15]1[cH:16][c:17]([OH:18])[cH:19][cH:20][cH:21]1.[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:22][cH:23]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([O:13][CH2:14][c:15]2[cH:16][c:17]([OH:18])[cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "gdbwa3b0j02w0tqmo7kbdqvr",
"inchikey": "QIPWRCMMJVINNW-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1"
},
"children": [
{
"id": "cmisc07hz00045iddzpsup4qe",
"routeId": "cmisc07hw00025iddg63zzxit",
"moleculeId": "wq1enzr3ori61g4niir1c9h0",
"parentId": "cmisc07hz00035idda37xc81j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09278915B2;0425;1734561\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]1>CS(=O)(=O)OCCCCOS(C)(=O)=O>[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "wq1enzr3ori61g4niir1c9h0",
"inchikey": "IKMYFKXGUKWBQM-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C#N)Cc1ccc(O)cc1"
},
"children": [
{
"id": "cmisc07i000065idd9qs223c1",
"routeId": "cmisc07hw00025iddg63zzxit",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc07hz00045iddzpsup4qe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc07i000075idd945brz6u",
"routeId": "cmisc07hw00025iddg63zzxit",
"moleculeId": "s4a63t1zb42c07xm8x4fdx1d",
"parentId": "cmisc07hz00045iddzpsup4qe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s4a63t1zb42c07xm8x4fdx1d",
"inchikey": "LGFZBEPKZGLLAC-UHFFFAOYSA-N",
"smiles": "N#CC(Cc1ccc(O)cc1)C(=O)O"
},
"children": []
}
]
},
{
"id": "cmisc07i000055iddfwmhxkxz",
"routeId": "cmisc07hw00025iddg63zzxit",
"moleculeId": "tstdpcfxj75g55jdzg73pc2x",
"parentId": "cmisc07hz00035idda37xc81j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09278915B2;0426;1734562\",\"rsmi\":\"BrP(Br)[Br:6].O[CH2:5][c:4]1[cH:3][c:2]([OH:1])[cH:9][cH:8][cH:7]1>ClCCl>[OH:1][c:2]1[cH:3][c:4]([CH2:5][Br:6])[cH:7][cH:8][cH:9]1\"}",
"molecule": {
"id": "tstdpcfxj75g55jdzg73pc2x",
"inchikey": "JHQONOCFAYZOEQ-UHFFFAOYSA-N",
"smiles": "Oc1cccc(CBr)c1"
},
"children": [
{
"id": "cmisc07i000085iddooo01rua",
"routeId": "cmisc07hw00025iddg63zzxit",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisc07i000055iddfwmhxkxz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisc07i100095idd0pdh3udx",
"routeId": "cmisc07hw00025iddg63zzxit",
"moleculeId": "s5a3p153bymbepqytcd2k6qy",
"parentId": "cmisc07i000055iddfwmhxkxz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s5a3p153bymbepqytcd2k6qy",
"inchikey": "OKVJCVWFVRATSG-UHFFFAOYSA-N",
"smiles": "OCc1cccc(O)c1"
},
"children": []
}
]
}
]
}
}