Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ccc(S(=O)(=O)Cl)cc1)N1CCN2CCC[C@@H]2C1
InChiKey
MALUKMDXFZRALA-GFCCVEGCSA-N
Route Content Hash
eb44e4f8af648740b392204f52bf95d2f415ad0b6328c80261efb166fbafacc9
Route Signature
6cd3503bc6036235b574655ac500fec77e4777b79a47a1602ec93789792c7ecb
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzoy006219dd63ueb56a",
"signature": "6cd3503bc6036235b574655ac500fec77e4777b79a47a1602ec93789792c7ecb",
"contentHash": "eb44e4f8af648740b392204f52bf95d2f415ad0b6328c80261efb166fbafacc9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpk003ka8dd7k9wm4en",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09436",
"moleculeId": "wzjsr57nfx7x1dqls6q8ck9c",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wzjsr57nfx7x1dqls6q8ck9c",
"inchikey": "MALUKMDXFZRALA-GFCCVEGCSA-N",
"smiles": "O=C(c1ccc(S(=O)(=O)Cl)cc1)N1CCN2CCC[C@@H]2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzoz006319dd8joub344",
"routeId": "cmisbzzoy006219dd63ueb56a",
"moleculeId": "wzjsr57nfx7x1dqls6q8ck9c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083499A1;0350;1197914\",\"rsmi\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[Cl:10])[cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH2:19][C@@H:20]2[CH2:21]1>ClCCl.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[Cl:10])[cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH2:19][C@@H:20]2[CH2:21]1\"}",
"molecule": {
"id": "wzjsr57nfx7x1dqls6q8ck9c",
"inchikey": "MALUKMDXFZRALA-GFCCVEGCSA-N",
"smiles": "O=C(c1ccc(S(=O)(=O)Cl)cc1)N1CCN2CCC[C@@H]2C1"
},
"children": [
{
"id": "cmisbzzoz006419dd2s2aueeu",
"routeId": "cmisbzzoy006219dd63ueb56a",
"moleculeId": "e2o9zu6vbmjvi7rsodnijg6m",
"parentId": "cmisbzzoz006319dd8joub344",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e2o9zu6vbmjvi7rsodnijg6m",
"inchikey": "FTTATHOUSOIFOQ-SSDOTTSWSA-N",
"smiles": "C1C[C@@H]2CNCCN2C1"
},
"children": []
},
{
"id": "cmisbzzp0006519ddsey04dvs",
"routeId": "cmisbzzoy006219dd63ueb56a",
"moleculeId": "j624o65eyz3xgi47jmfnzrvh",
"parentId": "cmisbzzoz006319dd8joub344",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083499A1;0349;1197913\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[Cl:11])[cH:12][cH:13]1>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[Cl:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "j624o65eyz3xgi47jmfnzrvh",
"inchikey": "JYJUMAFOXPQPAU-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(S(=O)(=O)Cl)cc1"
},
"children": [
{
"id": "cmisbzzp0006619dd3a1vz086",
"routeId": "cmisbzzoy006219dd63ueb56a",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisbzzp0006519ddsey04dvs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
},
{
"id": "cmisbzzp0006719dd5w4em1qq",
"routeId": "cmisbzzoy006219dd63ueb56a",
"moleculeId": "zzn7kdm5nv4bf5c0u76v3xle",
"parentId": "cmisbzzp0006519ddsey04dvs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zzn7kdm5nv4bf5c0u76v3xle",
"inchikey": "PTCSSXYPZOFISK-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
}
]
}
]
}
}