Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(c1cc(Cl)cc(C(=O)NCc2c(C)n(C)n(C)c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
InChiKey
HRYZDAJXJPPPRP-MXVIHJGJSA-N
Route Content Hash
1de0468317fbfa39fba4135421eef603e4c1d4aad97626be7da9c873f8beddef
Route Signature
f7b10b8f01df7c6993650139cd6188ca670bad4ade16a8377eac89f6fe4fe247
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aeg01vr7qddzvu03ejm",
"signature": "f7b10b8f01df7c6993650139cd6188ca670bad4ade16a8377eac89f6fe4fe247",
"contentHash": "1de0468317fbfa39fba4135421eef603e4c1d4aad97626be7da9c873f8beddef",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aeg01vq7qddrq51lm44",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02806",
"moleculeId": "zokzupcnye5qmrxnnbo5o63u",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zokzupcnye5qmrxnnbo5o63u",
"inchikey": "HRYZDAJXJPPPRP-MXVIHJGJSA-N",
"smiles": "CCN(c1cc(Cl)cc(C(=O)NCc2c(C)n(C)n(C)c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aeh01vs7qdderx7hecl",
"routeId": "cmisc0aeg01vr7qddzvu03ejm",
"moleculeId": "zokzupcnye5qmrxnnbo5o63u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194316A1;0980;1903246\",\"rsmi\":\"O[C:10]([c:9]1[cH:8][c:6]([Cl:7])[cH:5][c:4]([N:3]([CH2:2][CH3:1])[C@H:25]2[CH2:26][CH2:27][C@H:28]([N:29]([CH3:30])[CH3:31])[CH2:32][CH2:33]2)[c:23]1[CH3:24])=[O:11].[NH2:12][CH2:13][c:14]1[c:15]([CH3:16])[n:17]([CH3:18])[n:19]([CH3:20])[c:21]1=[O:22]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.N#N.O>[CH3:1][CH2:2][N:3]([c:4]1[cH:5][c:6]([Cl:7])[cH:8][c:9]([C:10](=[O:11])[NH:12][CH2:13][c:14]2[c:15]([CH3:16])[n:17]([CH3:18])[n:19]([CH3:20])[c:21]2=[O:22])[c:23]1[CH3:24])[C@H:25]1[CH2:26][CH2:27][C@H:28]([N:29]([CH3:30])[CH3:31])[CH2:32][CH2:33]1\"}",
"molecule": {
"id": "zokzupcnye5qmrxnnbo5o63u",
"inchikey": "HRYZDAJXJPPPRP-MXVIHJGJSA-N",
"smiles": "CCN(c1cc(Cl)cc(C(=O)NCc2c(C)n(C)n(C)c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1"
},
"children": [
{
"id": "cmisc0aeh01vt7qddvfuiwy8c",
"routeId": "cmisc0aeg01vr7qddzvu03ejm",
"moleculeId": "e60n6fh6hpatz9gtk22xlq4j",
"parentId": "cmisc0aeh01vs7qdderx7hecl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e60n6fh6hpatz9gtk22xlq4j",
"inchikey": "PTVSRTFNQOQIQE-SHTZXODSSA-N",
"smiles": "CCN(c1cc(Cl)cc(C(=O)O)c1C)[C@H]1CC[C@H](N(C)C)CC1"
},
"children": []
},
{
"id": "cmisc0aeh01vu7qddwilkzn9p",
"routeId": "cmisc0aeg01vr7qddzvu03ejm",
"moleculeId": "w8kbbx26wx67pqwvgelkgesi",
"parentId": "cmisc0aeh01vs7qdderx7hecl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194316A1;0979;1903245\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([C:4]#[N:5])[c:6](=[O:7])[n:8]([CH3:9])[n:10]1[CH3:11]>CO.N.[Ni]>[CH3:1][c:2]1[c:3]([CH2:4][NH2:5])[c:6](=[O:7])[n:8]([CH3:9])[n:10]1[CH3:11]\"}",
"molecule": {
"id": "w8kbbx26wx67pqwvgelkgesi",
"inchikey": "DRTDSPLWMMOOQM-UHFFFAOYSA-N",
"smiles": "Cc1c(CN)c(=O)n(C)n1C"
},
"children": [
{
"id": "cmisc0aeh01vv7qdddoo0voly",
"routeId": "cmisc0aeg01vr7qddzvu03ejm",
"moleculeId": "ktzr2etw6asiry54vci191cb",
"parentId": "cmisc0aeh01vu7qddwilkzn9p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194316A1;0978;1903244\",\"rsmi\":\"O=[CH:4][c:3]1[c:2]([CH3:1])[n:10]([CH3:11])[n:8]([CH3:9])[c:6]1=[O:7].O[NH2:5]>CS(C)=O.Cl.O>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[c:6](=[O:7])[n:8]([CH3:9])[n:10]1[CH3:11]\"}",
"molecule": {
"id": "ktzr2etw6asiry54vci191cb",
"inchikey": "PBCBMTAHSKWCCU-UHFFFAOYSA-N",
"smiles": "Cc1c(C#N)c(=O)n(C)n1C"
},
"children": [
{
"id": "cmisc0aeh01vw7qddinxwzk2i",
"routeId": "cmisc0aeg01vr7qddzvu03ejm",
"moleculeId": "mi0euafvzhu341fb3kolx334",
"parentId": "cmisc0aeh01vv7qdddoo0voly",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194316A1;0977;1903243\",\"rsmi\":\"CN(C)[CH:4]=[O:5].[CH3:1][c:2]1[cH:3][c:6](=[O:7])[n:8]([CH3:9])[n:10]1[CH3:11]>O=P(Cl)(Cl)Cl.[Na+].O>[CH3:1][c:2]1[c:3]([CH:4]=[O:5])[c:6](=[O:7])[n:8]([CH3:9])[n:10]1[CH3:11]\"}",
"molecule": {
"id": "mi0euafvzhu341fb3kolx334",
"inchikey": "QKBKIXRBJVHYGV-UHFFFAOYSA-N",
"smiles": "Cc1c(C=O)c(=O)n(C)n1C"
},
"children": [
{
"id": "cmisc0aeh01vy7qdddnxa8vg5",
"routeId": "cmisc0aeg01vr7qddzvu03ejm",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0aeh01vw7qddinxwzk2i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc0aeh01vz7qddnnx7e8c6",
"routeId": "cmisc0aeg01vr7qddzvu03ejm",
"moleculeId": "bbw597oyfkyvxvnnnmai1qha",
"parentId": "cmisc0aeh01vw7qddinxwzk2i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bbw597oyfkyvxvnnnmai1qha",
"inchikey": "KLGIDBKERXRXGX-UHFFFAOYSA-N",
"smiles": "Cc1cc(=O)n(C)n1C"
},
"children": []
}
]
},
{
"id": "cmisc0aeh01vx7qddbyruke7n",
"routeId": "cmisc0aeg01vr7qddzvu03ejm",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0aeh01vv7qdddoo0voly",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
]
}
}