Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1ccc(Oc2cc3cn(C4CCCCO4)nc3cc2Br)c(F)c1
InChiKey
SDMGDLJUCCODOM-UHFFFAOYSA-N
Route Content Hash
2bd4dc593ac7780fb0749ea2e0cf32be360267e58ab788d2c9cee17579c15b47
Route Signature
bdd66b6a714304827fffbab67bde77ac3ae54e491ff40c12ba5f1476813164d7
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a6c012i7qdds7bdmxl7",
"signature": "bdd66b6a714304827fffbab67bde77ac3ae54e491ff40c12ba5f1476813164d7",
"contentHash": "2bd4dc593ac7780fb0749ea2e0cf32be360267e58ab788d2c9cee17579c15b47",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6c012h7qddgxwc6x78",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04908",
"moleculeId": "owh59pdr8ya0gqc45wl0o464",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "owh59pdr8ya0gqc45wl0o464",
"inchikey": "SDMGDLJUCCODOM-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2cc3cn(C4CCCCO4)nc3cc2Br)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a6c012j7qddwzaaett6",
"routeId": "cmisc0a6c012i7qdds7bdmxl7",
"moleculeId": "owh59pdr8ya0gqc45wl0o464",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08030302B2;0072;1118108\",\"rsmi\":\"F[c:8]1[c:6]([F:7])[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:27][cH:26]1.[OH:9][c:10]1[cH:11][c:12]2[cH:13][n:14]([CH:15]3[CH2:16][CH2:17][CH2:18][CH2:19][O:20]3)[n:21][c:22]2[cH:23][c:24]1[Br:25]>CN(C)C=O.O.O=C(O)O.[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([F:7])[c:8]([O:9][c:10]2[cH:11][c:12]3[cH:13][n:14]([CH:15]4[CH2:16][CH2:17][CH2:18][CH2:19][O:20]4)[n:21][c:22]3[cH:23][c:24]2[Br:25])[cH:26][cH:27]1\"}",
"molecule": {
"id": "owh59pdr8ya0gqc45wl0o464",
"inchikey": "SDMGDLJUCCODOM-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2cc3cn(C4CCCCO4)nc3cc2Br)c(F)c1"
},
"children": [
{
"id": "cmisc0a6d012k7qddfemsmn1n",
"routeId": "cmisc0a6c012i7qdds7bdmxl7",
"moleculeId": "cq6jntijn7fadfadmoq2dlka",
"parentId": "cmisc0a6c012j7qddwzaaett6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cq6jntijn7fadfadmoq2dlka",
"inchikey": "RUBQQRMAWLSCCJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)c(F)c1"
},
"children": []
},
{
"id": "cmisc0a6d012l7qddtynzpo69",
"routeId": "cmisc0a6c012i7qdds7bdmxl7",
"moleculeId": "rm7hxsp4vupkdrvw4j2lpwpa",
"parentId": "cmisc0a6c012j7qddwzaaett6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08030302B2;0071;1118107\",\"rsmi\":\"[CH:7]1=[CH:8][CH2:9][CH2:10][CH2:11][O:12]1.[OH:1][c:2]1[cH:3][c:4]2[cH:5][n:6][nH:13][c:14]2[cH:15][c:16]1[Br:17]>C1CCOC1.CS(=O)(=O)O>[OH:1][c:2]1[cH:3][c:4]2[cH:5][n:6]([CH:7]3[CH2:8][CH2:9][CH2:10][CH2:11][O:12]3)[n:13][c:14]2[cH:15][c:16]1[Br:17]\"}",
"molecule": {
"id": "rm7hxsp4vupkdrvw4j2lpwpa",
"inchikey": "NQZSGBCLGLWIDU-UHFFFAOYSA-N",
"smiles": "Oc1cc2cn(C3CCCCO3)nc2cc1Br"
},
"children": [
{
"id": "cmisc0a6d012m7qdd9o289159",
"routeId": "cmisc0a6c012i7qdds7bdmxl7",
"moleculeId": "jwu3425g2mj2nva7lfx9hxmy",
"parentId": "cmisc0a6d012l7qddtynzpo69",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jwu3425g2mj2nva7lfx9hxmy",
"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
},
"children": []
},
{
"id": "cmisc0a6d012n7qddsc2j54hm",
"routeId": "cmisc0a6c012i7qdds7bdmxl7",
"moleculeId": "fzcpr0jkwuqulalo2iancaul",
"parentId": "cmisc0a6d012l7qddtynzpo69",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08030302B2;0060;1118101\",\"rsmi\":\"C[O:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[nH:7][n:8][cH:9][c:10]2[cH:11]1>BrB(Br)Br.ClCCl>[OH:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[nH:7][n:8][cH:9][c:10]2[cH:11]1\"}",
"molecule": {
"id": "fzcpr0jkwuqulalo2iancaul",
"inchikey": "ZKVBYEQUNGMVQI-UHFFFAOYSA-N",
"smiles": "Oc1cc2cn[nH]c2cc1Br"
},
"children": [
{
"id": "cmisc0a6d012o7qdduwmz6xt8",
"routeId": "cmisc0a6c012i7qdds7bdmxl7",
"moleculeId": "j6htyxphjxxqitqsxtng1ahh",
"parentId": "cmisc0a6d012n7qddsc2j54hm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j6htyxphjxxqitqsxtng1ahh",
"inchikey": "USRTZJDWQCNIEN-UHFFFAOYSA-N",
"smiles": "COc1cc2c[nH]nc2cc1Br"
},
"children": []
}
]
}
]
}
]
}
}