Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1c(-c2nc(-c3ccc(CCBr)cc3)no2)noc1-c1ccccc1
InChiKey
OLSFIIJJAYCYBA-UHFFFAOYSA-N
Route Content Hash
9c17264e3825ac8b338fc644f42d0a7ea89e2d3e4d8beb410d15f8721e7a931c
Route Signature
7e9e6a6544251f7df95c61dd7317b8b865c400da4562714e77e572f096199fef
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": "cmisc0a5a00yv7qdd1k3kno2k",
"signature": "7e9e6a6544251f7df95c61dd7317b8b865c400da4562714e77e572f096199fef",
"contentHash": "9c17264e3825ac8b338fc644f42d0a7ea89e2d3e4d8beb410d15f8721e7a931c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5900yu7qdd3c6ludhy",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07062",
"moleculeId": "e28ptpnjjprfmlcb7by3y8bi",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "e28ptpnjjprfmlcb7by3y8bi",
"inchikey": "OLSFIIJJAYCYBA-UHFFFAOYSA-N",
"smiles": "CCCc1c(-c2nc(-c3ccc(CCBr)cc3)no2)noc1-c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5a00yw7qddcyzvca4k",
"routeId": "cmisc0a5a00yv7qdd1k3kno2k",
"moleculeId": "e28ptpnjjprfmlcb7by3y8bi",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399451B2;0613;1296750\",\"rsmi\":\"BrP(Br)[Br:24].O[CH2:23][CH2:22][c:21]1[cH:20][cH:19][c:18](-[c:17]2[n:16][c:15](-[c:14]3[c:4]([CH2:3][CH2:2][CH3:1])[c:5](-[c:6]4[cH:7][cH:8][cH:9][cH:10][cH:11]4)[o:12][n:13]3)[o:28][n:27]2)[cH:26][cH:25]1>ClCCCl.ClCCl>[CH3:1][CH2:2][CH2:3][c:4]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[o:12][n:13][c:14]1-[c:15]1[n:16][c:17](-[c:18]2[cH:19][cH:20][c:21]([CH2:22][CH2:23][Br:24])[cH:25][cH:26]2)[n:27][o:28]1\"}",
"molecule": {
"id": "e28ptpnjjprfmlcb7by3y8bi",
"inchikey": "OLSFIIJJAYCYBA-UHFFFAOYSA-N",
"smiles": "CCCc1c(-c2nc(-c3ccc(CCBr)cc3)no2)noc1-c1ccccc1"
},
"children": [
{
"id": "cmisc0a5a00yx7qddgvfq80dg",
"routeId": "cmisc0a5a00yv7qdd1k3kno2k",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisc0a5a00yw7qddcyzvca4k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisc0a5a00yy7qddp52ojtc3",
"routeId": "cmisc0a5a00yv7qdd1k3kno2k",
"moleculeId": "ystrz6u2epo3yp6lzgwhgsdj",
"parentId": "cmisc0a5a00yw7qddcyzvca4k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399451B2;0611;1296749\",\"rsmi\":\"O=[C:15](O)[c:14]1[c:4]([CH2:3][CH2:2][CH3:1])[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[o:12][n:13]1.[NH2:16]/[C:17]([c:18]1[cH:19][cH:20][c:21]([CH2:22][CH2:23][OH:24])[cH:25][cH:26]1)=[N:27]\\\\[OH:28]>CCN(C(C)C)C(C)C.CCOC(C)=O.ClCCl.Fc1nc(F)nc(F)n1.c1ccncc1>[CH3:1][CH2:2][CH2:3][c:4]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[o:12][n:13][c:14]1-[c:15]1[n:16][c:17](-[c:18]2[cH:19][cH:20][c:21]([CH2:22][CH2:23][OH:24])[cH:25][cH:26]2)[n:27][o:28]1\"}",
"molecule": {
"id": "ystrz6u2epo3yp6lzgwhgsdj",
"inchikey": "DPKMFDZDZRKFAQ-UHFFFAOYSA-N",
"smiles": "CCCc1c(-c2nc(-c3ccc(CCO)cc3)no2)noc1-c1ccccc1"
},
"children": [
{
"id": "cmisc0a5a00yz7qddhhy2rpit",
"routeId": "cmisc0a5a00yv7qdd1k3kno2k",
"moleculeId": "xnmvp5rgcvdftqupcx35ol0d",
"parentId": "cmisc0a5a00yy7qddp52ojtc3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xnmvp5rgcvdftqupcx35ol0d",
"inchikey": "NZIDNVUTUPDANJ-UHFFFAOYSA-N",
"smiles": "CCCc1c(C(=O)O)noc1-c1ccccc1"
},
"children": []
},
{
"id": "cmisc0a5b00z07qdd2abxm628",
"routeId": "cmisc0a5a00yv7qdd1k3kno2k",
"moleculeId": "hwspo4046az1a5y8w0ivtl0w",
"parentId": "cmisc0a5a00yy7qddp52ojtc3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399451B2;0609;1296748\",\"rsmi\":\"[N:1]#[C:2][c:5]1[cH:6][cH:7][c:8]([CH2:9][CH2:10][OH:11])[cH:12][cH:13]1.[NH2:3][OH:4]>CC(C)O.CCOC(C)=O.Cl.O=C(O)O.[Na+]>[NH2:1]/[C:2](=[N:3]\\\\[OH:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][CH2:10][OH:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "hwspo4046az1a5y8w0ivtl0w",
"inchikey": "ZIFIPZQBKOIQOD-UHFFFAOYSA-N",
"smiles": "N/C(=N\\O)c1ccc(CCO)cc1"
},
"children": [
{
"id": "cmisc0a5b00z17qdd49dsfqq3",
"routeId": "cmisc0a5a00yv7qdd1k3kno2k",
"moleculeId": "yx81yt04zt48s0j30itkmjgr",
"parentId": "cmisc0a5b00z07qdd2abxm628",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yx81yt04zt48s0j30itkmjgr",
"inchikey": "RBSJBNYPTGMZIH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(CCO)cc1"
},
"children": []
},
{
"id": "cmisc0a5b00z27qddyl1az4ow",
"routeId": "cmisc0a5a00yv7qdd1k3kno2k",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0a5b00z07qdd2abxm628",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
]
}
}