Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C(N)=O)c(NC(C)C)cc1C(=O)O
InChiKey
FLHZZKKNMKSPED-UHFFFAOYSA-N
Route Signature
9f3fb2460adaaa9e7effe188b7c824a96398bad4485da80efebca203be7f7afc
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ame02pr7qddrcvx590p",
"signature": "9f3fb2460adaaa9e7effe188b7c824a96398bad4485da80efebca203be7f7afc",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ame02pq7qddnmjrqe2j",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02857",
"moleculeId": "bmpy1mq7rbzimp3zvamtv5v3",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bmpy1mq7rbzimp3zvamtv5v3",
"inchikey": "FLHZZKKNMKSPED-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(N)=O)c(NC(C)C)cc1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0amf02ps7qddh6k1m0fi",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "bmpy1mq7rbzimp3zvamtv5v3",
"parentId": null,
"reactionStepId": "i8ce3k7rbqczfrol9p89zsgp",
"isLeaf": false,
"molecule": {
"id": "bmpy1mq7rbzimp3zvamtv5v3",
"inchikey": "FLHZZKKNMKSPED-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(N)=O)c(NC(C)C)cc1C(=O)O"
},
"reactionStep": {
"id": "i8ce3k7rbqczfrol9p89zsgp",
"reactionHash": "aaaad79f77cd4e51a8e5f865fd1554c1b7ca0b57318b936c3d8326e98cda9ce0",
"template": null,
"metadata": "{\"ID\":\"US20090163471A1;1295;726802\",\"rsmi\":\"C[O:6][C:4]([c:3]1[c:2]([CH3:1])[cH:17][c:13]([C:14]([NH2:15])=[O:16])[c:8]([NH:9][CH:10]([CH3:11])[CH3:12])[cH:7]1)=[O:5]>CO.Cl.[Na+].O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]([NH:9][CH:10]([CH3:11])[CH3:12])[c:13]([C:14]([NH2:15])=[O:16])[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0amf02pt7qddfyirspjf",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "vfrjz8heti4jodtc8wfpc4xa",
"parentId": "cmisc0amf02ps7qddh6k1m0fi",
"reactionStepId": "sm57vogsi8elz6xhq8enn619",
"isLeaf": false,
"molecule": {
"id": "vfrjz8heti4jodtc8wfpc4xa",
"inchikey": "CKVIHVMGVLZFFC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(NC(C)C)c(C(N)=O)cc1C"
},
"reactionStep": {
"id": "sm57vogsi8elz6xhq8enn619",
"reactionHash": "249ebd48ff5df87efed00dea6ea9a4211b99bdbc99353b4ee7b549b25aba5acf",
"template": null,
"metadata": "{\"ID\":\"US20090163471A1;1294;726801\",\"rsmi\":\"O[OH:12].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:13]([NH:14][CH:15]([CH3:16])[CH3:17])[cH:18]1>CS(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]([NH2:11])=[O:12])[c:13]([NH:14][CH:15]([CH3:16])[CH3:17])[cH:18]1\"}"
},
"children": [
{
"id": "cmisc0amf02pu7qdd3yfsdgsw",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "jlylqq0jfvij5f22605bh956",
"parentId": "cmisc0amf02pt7qddfyirspjf",
"reactionStepId": "kw9qyhm6hevk9q6enc2xanlc",
"isLeaf": false,
"molecule": {
"id": "jlylqq0jfvij5f22605bh956",
"inchikey": "SJVLJRDUWCEHMR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(NC(C)C)c(C#N)cc1C"
},
"reactionStep": {
"id": "kw9qyhm6hevk9q6enc2xanlc",
"reactionHash": "38a2b97ac6370042c33b3250d4b0dab259d42549b0790dccca1aff8808c91196",
"template": null,
"metadata": "{\"ID\":\"US20090163471A1;1293;726800\",\"rsmi\":\"O=[C:14]([CH3:15])[CH3:16].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:12]([NH2:13])[cH:17]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.O=C(O)C(F)(F)F.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:12]([NH:13][CH:14]([CH3:15])[CH3:16])[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0amg02pw7qddu02whtfo",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "kcc1yvf3zhpu3pgbuvqyb1i0",
"parentId": "cmisc0amf02pu7qdd3yfsdgsw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kcc1yvf3zhpu3pgbuvqyb1i0",
"inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
"smiles": "CC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0amg02px7qddtk8wg67h",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "sa92muyzna1k0hbi373p8a7h",
"parentId": "cmisc0amf02pu7qdd3yfsdgsw",
"reactionStepId": "p6oyqxjsgy0rd2ik01i0obge",
"isLeaf": false,
"molecule": {
"id": "sa92muyzna1k0hbi373p8a7h",
"inchikey": "MWMSOMWRFLQBTF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(N)c(C#N)cc1C"
},
"reactionStep": {
"id": "p6oyqxjsgy0rd2ik01i0obge",
"reactionHash": "98ea4d968c37731a6c8cb438349fd4cb061193bedb8ba3693e6f7b99f8db1c93",
"template": null,
"metadata": "{\"ID\":\"US20090163471A1;1268;726792\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:9]([C:10]#[N:11])[cH:8][c:6]([CH3:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:14]1>CC(=O)O.[Fe]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:12]([NH2:13])[cH:14]1\"}"
},
"children": [
{
"id": "cmisc0amg02py7qdd7qezy7n7",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "rdwn9m23nzu6orf5eb0h9fu0",
"parentId": "cmisc0amg02px7qddtk8wg67h",
"reactionStepId": "d0io1eo36w4ap1oxkc5ljeq9",
"isLeaf": false,
"molecule": {
"id": "rdwn9m23nzu6orf5eb0h9fu0",
"inchikey": "XPGYBLRQDLPWGD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])c(C#N)cc1C"
},
"reactionStep": {
"id": "d0io1eo36w4ap1oxkc5ljeq9",
"reactionHash": "2dcefbbbd87f8cc34ae53226b86b3cf8b7e8f4be62f7bbe33b3c0420abf1cd86",
"template": null,
"metadata": "{\"ID\":\"US20090163471A1;1267;726791\",\"rsmi\":\"O=[N+:13]([OH:14])[O-:15].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[cH:12][cH:16]1>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisc0amg02pz7qdd0ji1yxo4",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "ugu6onv0i72ka7leybrrew64",
"parentId": "cmisc0amg02py7qdd7qezy7n7",
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"isLeaf": true,
"molecule": {
"id": "ugu6onv0i72ka7leybrrew64",
"inchikey": "PDQNYPAJSAVURS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C#N)cc1C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0amg02q07qddyqlt88hg",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0amg02py7qdd7qezy7n7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0amf02pv7qdd7a2cace2",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisc0amf02pt7qddfyirspjf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}