Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(N)=S)s1
InChiKey
XDQJZGFICZDEGM-UHFFFAOYSA-N
Route Content Hash
d70667908ab6b2a9097588de8787099d6caf3db85acaa8abfdeed5a89a81ba31
Route Signature
6676b02c69e56673e5d2f864241061209162d71dd30c1c33c830725ddf3a4f7b
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": "cmisbzzn2000j19ddjw3zvqvi",
"signature": "6676b02c69e56673e5d2f864241061209162d71dd30c1c33c830725ddf3a4f7b",
"contentHash": "d70667908ab6b2a9097588de8787099d6caf3db85acaa8abfdeed5a89a81ba31",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0coh000ca8ddy5hen058",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09880",
"moleculeId": "i3cu749cognh1thtg7xv3zmc",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i3cu749cognh1thtg7xv3zmc",
"inchikey": "XDQJZGFICZDEGM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(N)=S)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzn3000k19ddukr5ft1k",
"routeId": "cmisbzzn2000j19ddjw3zvqvi",
"moleculeId": "i3cu749cognh1thtg7xv3zmc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090036450A1;0368;663852\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:8])S2)cc1.O=[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[s:9]1)[NH2:7]>C1CCOC1.O=C(O)O.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]([NH2:7])=[S:8])[s:9]1\"}",
"molecule": {
"id": "i3cu749cognh1thtg7xv3zmc",
"inchikey": "XDQJZGFICZDEGM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(N)=S)s1"
},
"children": [
{
"id": "cmisbzzn3000l19dddasyxyc0",
"routeId": "cmisbzzn2000j19ddjw3zvqvi",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisbzzn3000k19ddukr5ft1k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
},
{
"id": "cmisbzzn3000m19ddob3b3oy0",
"routeId": "cmisbzzn2000j19ddjw3zvqvi",
"moleculeId": "yrb1t7l6c0da932tx6f80hhw",
"parentId": "cmisbzzn3000k19ddukr5ft1k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090036450A1;0366;663851\",\"rsmi\":\"O[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[s:9]1)=[O:8].[NH3:7]>CN(C)C=O.COCCOC.O.O=C(Cl)C(=O)Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]([NH2:7])=[O:8])[s:9]1\"}",
"molecule": {
"id": "yrb1t7l6c0da932tx6f80hhw",
"inchikey": "HKKCYMCHJZENJO-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(N)=O)s1"
},
"children": [
{
"id": "cmisbzzn3000n19dd4kmugzm0",
"routeId": "cmisbzzn2000j19ddjw3zvqvi",
"moleculeId": "kyxyr9524672n7ol6tglxq79",
"parentId": "cmisbzzn3000m19ddob3b3oy0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kyxyr9524672n7ol6tglxq79",
"inchikey": "VCNGNQLPFHVODE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)s1"
},
"children": []
},
{
"id": "cmisbzzn4000o19ddw30nk4z9",
"routeId": "cmisbzzn2000j19ddjw3zvqvi",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzzn3000m19ddob3b3oy0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
]
}
}