Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1nc(-c2ccccc2)c(-c2ccc(=O)n(C(C)C)n2)s1
InChiKey
YPECDQQXKTUBRI-UHFFFAOYSA-N
Route Content Hash
4048c77820fd5aee9821530e5aa9e72508bdaafdec0a2571937d5105213b6a6c
Route Signature
f6f70f97c9cba201b18c80bbd08ba19403cf2ca175e0e6669558501baf5b4278
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0agq024a7qddhkmxrgen",
"signature": "f6f70f97c9cba201b18c80bbd08ba19403cf2ca175e0e6669558501baf5b4278",
"contentHash": "4048c77820fd5aee9821530e5aa9e72508bdaafdec0a2571937d5105213b6a6c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0agq02497qddv3ofedeo",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01790",
"moleculeId": "h4mlxq0hifthmxwkka3iv53v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h4mlxq0hifthmxwkka3iv53v",
"inchikey": "YPECDQQXKTUBRI-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc(-c2ccccc2)c(-c2ccc(=O)n(C(C)C)n2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0agr024b7qddlsq9ato7",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "h4mlxq0hifthmxwkka3iv53v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050004134A1;0784;217051\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14](-[c:15]2[n:16][n:17]([CH:18]([CH3:19])[CH3:20])[c:21](=[O:22])[cH:23][cH:24]2)[s:25]1>CC(C)OC(C)C.CCN(CC)CC.CN(C)C=O.CO.Cl.ClC(Cl)Cl>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14](-[c:15]2[n:16][n:17]([CH:18]([CH3:19])[CH3:20])[c:21](=[O:22])[cH:23][cH:24]2)[s:25]1\"}",
"molecule": {
"id": "h4mlxq0hifthmxwkka3iv53v",
"inchikey": "YPECDQQXKTUBRI-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc(-c2ccccc2)c(-c2ccc(=O)n(C(C)C)n2)s1"
},
"children": [
{
"id": "cmisc0agr024c7qddqcxuk6s5",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc0agr024b7qddlsq9ato7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc0ags024d7qddmn1ss140",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "qw4rhfhh4uo6sgsaod1rzqqo",
"parentId": "cmisc0agr024b7qddlsq9ato7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050004134A1;0747;217049\",\"rsmi\":\"O=[C:8]([CH:7](Br)[c:6]1[n:5][n:4]([CH:2]([CH3:1])[CH3:3])[c:21](=[O:22])[cH:20][cH:19]1)[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[NH2:15][C:16]([NH2:17])=[S:18]>CCO.ClC(Cl)Cl.O.O=C(O)O.[Na+]>[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6](-[c:7]2[c:8](-[c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[n:15][c:16]([NH2:17])[s:18]2)[cH:19][cH:20][c:21]1=[O:22]\"}",
"molecule": {
"id": "qw4rhfhh4uo6sgsaod1rzqqo",
"inchikey": "LWYFDFQMXYQTBN-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(-c2sc(N)nc2-c2ccccc2)ccc1=O"
},
"children": [
{
"id": "cmisc0ags024e7qddw71jo7pa",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "ygkdbhiwwkvq3it7wgxcry6t",
"parentId": "cmisc0ags024d7qddmn1ss140",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050004134A1;0427;217031\",\"rsmi\":\"[BrH:8].[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6]([CH2:7][C:9](=[O:10])[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][c:19]1=[O:20]>CC(=O)O.Br.Br.Br.c1ccncc1.c1ccncc1.c1ccncc1>[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6]([CH:7]([Br:8])[C:9](=[O:10])[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][c:19]1=[O:20]\"}",
"molecule": {
"id": "ygkdbhiwwkvq3it7wgxcry6t",
"inchikey": "RYWWRYZBACPWBM-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(C(Br)C(=O)c2ccccc2)ccc1=O"
},
"children": [
{
"id": "cmisc0ags024g7qddzgw7cr07",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc0ags024e7qddw71jo7pa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc0ags024h7qdd1hsyk5yv",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "uoey5q9u5e7oj0lsz2ohmoim",
"parentId": "cmisc0ags024e7qddw71jo7pa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050004134A1;0391;217029\",\"rsmi\":\"CC(O)=[O:9].[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6]([C:7]#[C:8][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][c:18]1=[O:19]>O=S(=O)(O)O>[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6]([CH2:7][C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][c:18]1=[O:19]\"}",
"molecule": {
"id": "uoey5q9u5e7oj0lsz2ohmoim",
"inchikey": "FRZUVWGLEANRFT-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(CC(=O)c2ccccc2)ccc1=O"
},
"children": [
{
"id": "cmisc0ags024i7qddc0cljrog",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "xtizj8ylgd6ik8ysus7j3rqr",
"parentId": "cmisc0ags024h7qdd1hsyk5yv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtizj8ylgd6ik8ysus7j3rqr",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"children": []
},
{
"id": "cmisc0agt024j7qddpicdgb02",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "rf2yz2tt29xffgil300ht36h",
"parentId": "cmisc0ags024h7qdd1hsyk5yv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050004134A1;0382;217028\",\"rsmi\":\"O=S(=O)(O[c:6]1[n:5][n:4]([CH:2]([CH3:1])[CH3:3])[c:17](=[O:18])[cH:16][cH:15]1)C(F)(F)F.[CH:7]#[C:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1>C1COCCO1.CCN(CC)CC.ClC(Cl)Cl.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cu]I>[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6]([C:7]#[C:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16][c:17]1=[O:18]\"}",
"molecule": {
"id": "rf2yz2tt29xffgil300ht36h",
"inchikey": "HJADGCWTRKFWIP-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(C#Cc2ccccc2)ccc1=O"
},
"children": [
{
"id": "cmisc0agt024k7qddmf80rfj7",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "wcz98lq2yc09vmcmu7c02nvb",
"parentId": "cmisc0agt024j7qddpicdgb02",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wcz98lq2yc09vmcmu7c02nvb",
"inchikey": "UEXCJVNBTNXOEH-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1"
},
"children": []
},
{
"id": "cmisc0agt024l7qddqhn1ghty",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "c1nl84m12t2899g6eal3bd3e",
"parentId": "cmisc0agt024j7qddpicdgb02",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c1nl84m12t2899g6eal3bd3e",
"inchikey": "DTNHWJJFCFWPLQ-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(OS(=O)(=O)C(F)(F)F)ccc1=O"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0ags024f7qdddorfq5hx",
"routeId": "cmisc0agq024a7qddhkmxrgen",
"moleculeId": "s7b8vbbpauxi0myjj3e42jsu",
"parentId": "cmisc0ags024d7qddmn1ss140",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7b8vbbpauxi0myjj3e42jsu",
"inchikey": "UMGDCJDMYOKAJW-UHFFFAOYSA-N",
"smiles": "N=C(N)S"
},
"children": []
}
]
}
]
}
}