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 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ctg00gza8ddos3y8v2q",
"signature": "65a6040f7d5e4098cc717dbdabdc1142d21ea458d5f0a0986fedab3f57a54c75",
"contentHash": "0e3270ab0177243a6535f94e30e3c888faaef28bdd96c299f8c5ca4bb00e3a9e",
"length": 2,
"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": "cmisc0cth00h0a8ddqtb88rc4",
"routeId": "cmisc0ctg00gza8ddos3y8v2q",
"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": "cmisc0cth00h1a8ddti60u21w",
"routeId": "cmisc0ctg00gza8ddos3y8v2q",
"moleculeId": "g1sxqqk3bf1nvrs9gicjcu9a",
"parentId": "cmisc0cth00h0a8ddqtb88rc4",
"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": "cmisc0cth00h3a8dd0tf87uvf",
"routeId": "cmisc0ctg00gza8ddos3y8v2q",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0cth00h1a8ddti60u21w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0cth00h4a8ddorc8ordi",
"routeId": "cmisc0ctg00gza8ddos3y8v2q",
"moleculeId": "iplux6fvy1f9eijxv24znggo",
"parentId": "cmisc0cth00h1a8ddti60u21w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iplux6fvy1f9eijxv24znggo",
"inchikey": "XZMCDFZZKTWFGF-UHFFFAOYSA-N",
"smiles": "N#CN"
},
"children": []
},
{
"id": "cmisc0cth00h5a8ddm0yodp22",
"routeId": "cmisc0ctg00gza8ddos3y8v2q",
"moleculeId": "ddfy7k7m5ahb00040gsnsyek",
"parentId": "cmisc0cth00h1a8ddti60u21w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ddfy7k7m5ahb00040gsnsyek",
"inchikey": "IMDUFDNFSJWYQT-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccc(N=C=S)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0cth00h2a8dddyrge2tk",
"routeId": "cmisc0ctg00gza8ddos3y8v2q",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc0cth00h0a8ddqtb88rc4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
}