Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc(O)c2[nH]c(Nc3ccccc3Br)nc2c1
InChiKey
BBWCRWMGNGVIIS-UHFFFAOYSA-N
Route Content Hash
9b72318333e81c40ea59f370443143edb4b508a9dd79071be639bdd41a4600cd
Route Signature
a445bae95ee11ac0dfc472e04646dc13f97ce8e5225be12a388df9e313ff93df
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aq8035e7qddzxchtxwa",
"signature": "a445bae95ee11ac0dfc472e04646dc13f97ce8e5225be12a388df9e313ff93df",
"contentHash": "9b72318333e81c40ea59f370443143edb4b508a9dd79071be639bdd41a4600cd",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aq8035d7qdd77kmam65",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01521",
"moleculeId": "orwyi9wuvmh9wl2qjf1qy5qd",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "orwyi9wuvmh9wl2qjf1qy5qd",
"inchikey": "BBWCRWMGNGVIIS-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(O)c2[nH]c(Nc3ccccc3Br)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aq9035f7qddk53aqgw3",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "orwyi9wuvmh9wl2qjf1qy5qd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298824A1;0080;798265\",\"rsmi\":\"C[O:19][c:18]1[c:6]2[c:5]([cH:4][c:3]([C:2]#[N:1])[cH:20]1)[n:17][c:8]([NH:9][c:10]1[c:11]([Br:12])[cH:13][cH:14][cH:15][cH:16]1)[nH:7]2>Cc1cc(C)nc(C)c1.I.[Li+]>[N:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([nH:7][c:8]([NH:9][c:10]3[c:11]([Br:12])[cH:13][cH:14][cH:15][cH:16]3)[n:17]2)[c:18]([OH:19])[cH:20]1\"}",
"molecule": {
"id": "orwyi9wuvmh9wl2qjf1qy5qd",
"inchikey": "BBWCRWMGNGVIIS-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(O)c2[nH]c(Nc3ccccc3Br)nc2c1"
},
"children": [
{
"id": "cmisc0aq9035g7qddrka8k1i7",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "egvhet53hpiwjnt9zgzuy4fm",
"parentId": "cmisc0aq9035f7qddk53aqgw3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298824A1;0079;798264\",\"rsmi\":\"S=[C:12]=[N:13][c:14]1[c:15]([Br:16])[cH:17][cH:18][cH:19][cH:20]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[cH:8][c:9]([NH2:21])[c:10]1[NH2:11]>CCN=C=NCCCN(C)C.CCO.Cl.ClCCl>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[cH:8][c:9]2[c:10]1[nH:11][c:12]([NH:13][c:14]1[c:15]([Br:16])[cH:17][cH:18][cH:19][cH:20]1)[n:21]2\"}",
"molecule": {
"id": "egvhet53hpiwjnt9zgzuy4fm",
"inchikey": "KJPVJLRDWMJOSK-UHFFFAOYSA-N",
"smiles": "COc1cc(C#N)cc2nc(Nc3ccccc3Br)[nH]c12"
},
"children": [
{
"id": "cmisc0aq9035h7qddzos8b1i7",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "czieoeegdo1lhqdoucmn7px1",
"parentId": "cmisc0aq9035g7qddrka8k1i7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298824A1;0078;798263\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][c:5]([C:6]#[N:7])[cH:4][c:3]([O:2][CH3:1])[c:11]1[NH2:12]>CCO.Cl.Cl[Sn]Cl>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[cH:8][c:9]([NH2:10])[c:11]1[NH2:12]\"}",
"molecule": {
"id": "czieoeegdo1lhqdoucmn7px1",
"inchikey": "VIHPYUJKPGNDQZ-UHFFFAOYSA-N",
"smiles": "COc1cc(C#N)cc(N)c1N"
},
"children": [
{
"id": "cmisc0aq9035j7qddigr1hf2y",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "b3e6aplduj9o4a5mjnchh94j",
"parentId": "cmisc0aq9035h7qddzos8b1i7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298824A1;0077;798262\",\"rsmi\":\"Br[c:11]1[cH:10][c:6]([N+:7](=[O:8])[O-:9])[c:4]([NH2:5])[c:3]([O:2][CH3:1])[cH:14]1.[Cu][C:12]#[N:13]>CCOC(C)=O.CN(C)C=O.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([C:12]#[N:13])[cH:14]1\"}",
"molecule": {
"id": "b3e6aplduj9o4a5mjnchh94j",
"inchikey": "INXZSAAMIXUNGI-UHFFFAOYSA-N",
"smiles": "COc1cc(C#N)cc([N+](=O)[O-])c1N"
},
"children": [
{
"id": "cmisc0aq9035k7qdd61cyugst",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "bzp4f0iis3czkluh5vu8g0f8",
"parentId": "cmisc0aq9035j7qddigr1hf2y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298824A1;0076;798261\",\"rsmi\":\"Br[Br:12].[CH3:1][O:2][c:3]1[c:4]([NH2:5])[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][cH:13]1>CC(=O)O.CC(=O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([Br:12])[cH:13]1\"}",
"molecule": {
"id": "bzp4f0iis3czkluh5vu8g0f8",
"inchikey": "OFIIFSJGHGCQHO-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)cc([N+](=O)[O-])c1N"
},
"children": [
{
"id": "cmisc0aq9035m7qddkpr0ykxk",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0aq9035k7qdd61cyugst",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0aqa035n7qdd523x4ihd",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "gim42mv48yqbfrilfqxlsdia",
"parentId": "cmisc0aq9035k7qdd61cyugst",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298824A1;0075;798260\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([NH2:5])[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][cH:12]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.I.[Na+].O>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "gim42mv48yqbfrilfqxlsdia",
"inchikey": "NDKWDGCTUOOAPF-UHFFFAOYSA-N",
"smiles": "COc1cccc([N+](=O)[O-])c1N"
},
"children": [
{
"id": "cmisc0aqb035o7qddii8tyifc",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0aqa035n7qdd523x4ihd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0aqb035p7qdd8izdbobz",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "c2avafflp11dlpl62xl2quos",
"parentId": "cmisc0aqa035n7qdd523x4ihd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c2avafflp11dlpl62xl2quos",
"inchikey": "KUCWUAFNGCMZDB-UHFFFAOYSA-N",
"smiles": "Nc1c(O)cccc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aq9035l7qddokh9bbzw",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "a44p5hh3ehjlebx17jn2c320",
"parentId": "cmisc0aq9035j7qddigr1hf2y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a44p5hh3ehjlebx17jn2c320",
"inchikey": "DULSAGLWMRMKCQ-UHFFFAOYSA-N",
"smiles": "N#[C][Cu]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aq9035i7qddmhu2abou",
"routeId": "cmisc0aq8035e7qddzxchtxwa",
"moleculeId": "vr7te5o3ayc205u9zmvkohes",
"parentId": "cmisc0aq9035g7qddrka8k1i7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vr7te5o3ayc205u9zmvkohes",
"inchikey": "PAFORXDSYWMYGP-UHFFFAOYSA-N",
"smiles": "S=C=Nc1ccccc1Br"
},
"children": []
}
]
}
]
}
}