Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n[nH]1
InChiKey
DWQUNFLXOBOSEB-UHFFFAOYSA-N
Route Content Hash
5f827725878e5008e3bf47cdc653f6df0819b1b5e9694e8a197322a35a026a6e
Route Signature
8135ea4708c89c8295aaec224278b996cdbcbdf00a3def09fc3ef9a0f258a3ae
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": "cmisbzzuj00q519ddotxpyuak",
"signature": "8135ea4708c89c8295aaec224278b996cdbcbdf00a3def09fc3ef9a0f258a3ae",
"contentHash": "5f827725878e5008e3bf47cdc653f6df0819b1b5e9694e8a197322a35a026a6e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ctf00gwa8ddcogbsx02",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01347",
"moleculeId": "h4l8hvqmp5h8go64jebcahsy",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h4l8hvqmp5h8go64jebcahsy",
"inchikey": "DWQUNFLXOBOSEB-UHFFFAOYSA-N",
"smiles": "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzuk00q619ddbs7l474i",
"routeId": "cmisbzzuj00q519ddotxpyuak",
"moleculeId": "h4l8hvqmp5h8go64jebcahsy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140010783A1;0440;1470338\",\"rsmi\":\"CS/[C:4](=[N:3]\\\\[C:2]#[N:1])[NH:5][c:6]1[cH:7][cH:8][c:9]([S:10]([NH2:11])(=[O:12])=[O:13])[cH:14][cH:15]1.[NH2:16][NH2:17]>CCO>[NH2:1][c:2]1[n:3][c:4]([NH:5][c:6]2[cH:7][cH:8][c:9]([S:10]([NH2:11])(=[O:12])=[O:13])[cH:14][cH:15]2)[n:16][nH:17]1\"}",
"molecule": {
"id": "h4l8hvqmp5h8go64jebcahsy",
"inchikey": "DWQUNFLXOBOSEB-UHFFFAOYSA-N",
"smiles": "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n[nH]1"
},
"children": [
{
"id": "cmisbzzuk00q719ddrqhn7ien",
"routeId": "cmisbzzuj00q519ddotxpyuak",
"moleculeId": "g1sxqqk3bf1nvrs9gicjcu9a",
"parentId": "cmisbzzuk00q619ddbs7l474i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140010783A1;0438;1470337\",\"rsmi\":\"[NH2:4][C:5]#[N:6].O[CH3:1].[S:2]=[C:3]=[N:7][c:8]1[cH:9][cH:10][c:11]([S:12]([NH2:13])(=[O:14])=[O:15])[cH:16][cH:17]1>CI.[Na+]>[CH3:1][S:2]/[C:3](=[N:4]\\\\[C:5]#[N:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([S:12]([NH2:13])(=[O:14])=[O:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "g1sxqqk3bf1nvrs9gicjcu9a",
"inchikey": "XRVLCQFFEVMILP-UHFFFAOYSA-N",
"smiles": "CS/C(=N\\C#N)Nc1ccc(S(N)(=O)=O)cc1"
},
"children": [
{
"id": "cmisbzzuk00q919ddeibqgt4b",
"routeId": "cmisbzzuj00q519ddotxpyuak",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzzuk00q719ddrqhn7ien",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzzul00qa19ddvbt0430w",
"routeId": "cmisbzzuj00q519ddotxpyuak",
"moleculeId": "iplux6fvy1f9eijxv24znggo",
"parentId": "cmisbzzuk00q719ddrqhn7ien",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iplux6fvy1f9eijxv24znggo",
"inchikey": "XZMCDFZZKTWFGF-UHFFFAOYSA-N",
"smiles": "N#CN"
},
"children": []
},
{
"id": "cmisbzzul00qb19dd052gnvk0",
"routeId": "cmisbzzuj00q519ddotxpyuak",
"moleculeId": "ddfy7k7m5ahb00040gsnsyek",
"parentId": "cmisbzzuk00q719ddrqhn7ien",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140010783A1;0436;1470336\",\"rsmi\":\"Cl[C:10](Cl)=[S:11].[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([NH2:9])[cH:12][cH:13]1>Cl.ClCCl.O.O=C(O)O.[Ca+2]>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([N:9]=[C:10]=[S:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "ddfy7k7m5ahb00040gsnsyek",
"inchikey": "IMDUFDNFSJWYQT-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccc(N=C=S)cc1"
},
"children": [
{
"id": "cmisbzzul00qc19ddphf7wqj1",
"routeId": "cmisbzzuj00q519ddotxpyuak",
"moleculeId": "k864wc9ksasr306vdiqz7gcf",
"parentId": "cmisbzzul00qb19dd052gnvk0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k864wc9ksasr306vdiqz7gcf",
"inchikey": "FDDDEECHVMSUSB-UHFFFAOYSA-N",
"smiles": "Nc1ccc(S(N)(=O)=O)cc1"
},
"children": []
},
{
"id": "cmisbzzul00qd19dd4gwyrvp2",
"routeId": "cmisbzzuj00q519ddotxpyuak",
"moleculeId": "np735vhod5v2ahf0tec0nboh",
"parentId": "cmisbzzul00qb19dd052gnvk0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np735vhod5v2ahf0tec0nboh",
"inchikey": "ZWZVWGITAAIFPS-UHFFFAOYSA-N",
"smiles": "S=C(Cl)Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzuk00q819ddbx0u6y7k",
"routeId": "cmisbzzuj00q519ddotxpyuak",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisbzzuk00q619ddbs7l474i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
}