Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cccs3)c2)c1)c1ccccc1
InChiKey
XDAGGRNONVQTNC-UMSFTDKQSA-N
Route Content Hash
f183c4d4edddb4a9f0f8880a40d7d608d58ef649529166b27bbe0528daff53ce
Route Signature
52e5947eb04d1a3ee53fa84d8ac9dae749255aadde9a32223206368ac8959051
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07me00cl5idd91qb27a1",
"signature": "52e5947eb04d1a3ee53fa84d8ac9dae749255aadde9a32223206368ac8959051",
"contentHash": "f183c4d4edddb4a9f0f8880a40d7d608d58ef649529166b27bbe0528daff53ce",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07me00ck5idd7utzuc44",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09751",
"moleculeId": "gv4f8tfwmhd0m33oliqjwp3f",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gv4f8tfwmhd0m33oliqjwp3f",
"inchikey": "XDAGGRNONVQTNC-UMSFTDKQSA-N",
"smiles": "C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cccs3)c2)c1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07mf00cm5iddcocg03ja",
"routeId": "cmisc07me00cl5idd91qb27a1",
"moleculeId": "gv4f8tfwmhd0m33oliqjwp3f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120207810A1;0195;1254707\",\"rsmi\":\"Br[c:11]1[cH:10][n:9][cH:8][c:7]([C:5]([N:4]=[S@@:2]([CH3:1])(=[O:3])[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)=[O:6])[cH:28]1.[CH:12]#[C:13][c:14]1[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][cH:23][s:24]2)[cH:25][cH:26][cH:27]1>>[CH3:1][S@@:2](=[O:3])(=[N:4][C:5](=[O:6])[c:7]1[cH:8][n:9][cH:10][c:11]([C:12]#[C:13][c:14]2[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]3[cH:21][cH:22][cH:23][s:24]3)[cH:25][cH:26][cH:27]2)[cH:28]1)[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"}",
"molecule": {
"id": "gv4f8tfwmhd0m33oliqjwp3f",
"inchikey": "XDAGGRNONVQTNC-UMSFTDKQSA-N",
"smiles": "C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3cccs3)c2)c1)c1ccccc1"
},
"children": [
{
"id": "cmisc07mf00cn5iddtqwe2tvq",
"routeId": "cmisc07me00cl5idd91qb27a1",
"moleculeId": "ql9pqg0fcch74mtil1ajknmq",
"parentId": "cmisc07mf00cm5iddcocg03ja",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120207810A1;0194;1254706\",\"rsmi\":\"Cl[C:9](=[O:10])[c:11]1[cH:12][cH:13][cH:14][s:15]1.[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:16]1>C1CCOC1.CCN(CC)CC>[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[cH:12][cH:13][cH:14][s:15]2)[cH:16]1\"}",
"molecule": {
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"inchikey": "DMJANKBAFHSGNO-UHFFFAOYSA-N",
"smiles": "C#Cc1cccc(NC(=O)c2cccs2)c1"
},
"children": [
{
"id": "cmisc07mf00cp5iddmrk4cy7o",
"routeId": "cmisc07me00cl5idd91qb27a1",
"moleculeId": "ejv1g9immqewp9uscugp43vk",
"parentId": "cmisc07mf00cn5iddtqwe2tvq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ejv1g9immqewp9uscugp43vk",
"inchikey": "NNKQLUVBPJEUOR-UHFFFAOYSA-N",
"smiles": "C#Cc1cccc(N)c1"
},
"children": []
},
{
"id": "cmisc07mg00cq5iddfd5sab0w",
"routeId": "cmisc07me00cl5idd91qb27a1",
"moleculeId": "i79h27mwgiryc51zwbeitgmk",
"parentId": "cmisc07mf00cn5iddtqwe2tvq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "QIQITDHWZYEEPA-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccs1"
},
"children": []
}
]
},
{
"id": "cmisc07mf00co5idd1zsoxy2n",
"routeId": "cmisc07me00cl5idd91qb27a1",
"moleculeId": "gs3rjwkdd66d7kn1vaxzy8cx",
"parentId": "cmisc07mf00cm5iddcocg03ja",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120207810A1;0160;1254672\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][n:9][cH:10][c:11]([Br:12])[cH:13]1.[CH3:1][S@@:2](=[O:3])(=[NH:4])[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][S@@:2](=[O:3])(=[N:4][C:5](=[O:6])[c:7]1[cH:8][n:9][cH:10][c:11]([Br:12])[cH:13]1)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "gs3rjwkdd66d7kn1vaxzy8cx",
"inchikey": "PWOTYFZDXNEWDX-IBGZPJMESA-N",
"smiles": "C[S@@](=O)(=NC(=O)c1cncc(Br)c1)c1ccccc1"
},
"children": [
{
"id": "cmisc07mg00cr5iddhiz07lag",
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"moleculeId": "z1z3x2qc1at8knl343no11m1",
"parentId": "cmisc07mf00co5idd1zsoxy2n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z1z3x2qc1at8knl343no11m1",
"inchikey": "YFYIDTVGWCYSEO-JTQLQIEISA-N",
"smiles": "C[S@](=N)(=O)c1ccccc1"
},
"children": []
},
{
"id": "cmisc07mg00cs5iddcdw2bj2x",
"routeId": "cmisc07me00cl5idd91qb27a1",
"moleculeId": "z6jn9dgl6to8bbykjfz39mgk",
"parentId": "cmisc07mf00co5idd1zsoxy2n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z6jn9dgl6to8bbykjfz39mgk",
"inchikey": "FQIUCPGDKPXSLL-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cncc(Br)c1"
},
"children": []
}
]
}
]
}
}