Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ccccc5s4)c3)cc12
InChiKey
MMUAXKUSBDYGBC-UHFFFAOYSA-N
Route Content Hash
5912d50b9903fff657e4d05df6f64191608baa7f0ddd6c49880efa213e442cd6
Route Signature
2fc7c2c685ca268d139f6fb6772b8a6fe9a6cde965252c84cf671d1d15247d55
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b5804up7qdd5u2tmzqr",
"signature": "2fc7c2c685ca268d139f6fb6772b8a6fe9a6cde965252c84cf671d1d15247d55",
"contentHash": "5912d50b9903fff657e4d05df6f64191608baa7f0ddd6c49880efa213e442cd6",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b5804uo7qddk05ng0p8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00113",
"moleculeId": "hsa4yezts16gwn3a3bqvwgym",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hsa4yezts16gwn3a3bqvwgym",
"inchikey": "MMUAXKUSBDYGBC-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ccccc5s4)c3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b5904uq7qddchdfvdf5",
"routeId": "cmisc0b5804up7qdd5u2tmzqr",
"moleculeId": "hsa4yezts16gwn3a3bqvwgym",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120328569A1;0636;1314183\",\"rsmi\":\"Br[c:18]1[cH:17][c:16]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:41][c:34]1[N:35]([CH3:36])[S:37]([CH3:38])(=[O:39])=[O:40].CC1(C)OB([c:19]2[cH:20][c:21](-[c:22]3[n:23][c:24]4[c:25]([cH:26][cH:27][cH:28][cH:29]4)[s:30]3)[cH:31][cH:32][cH:33]2)OC1(C)C>CN(C)C=O.Cl[Pd]Cl.O=P(O)(O)O.[Fe+2].[K+].[K+].[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[cH:20][c:21](-[c:22]3[n:23][c:24]4[c:25]([cH:26][cH:27][cH:28][cH:29]4)[s:30]3)[cH:31][cH:32][cH:33]1)[c:34]([N:35]([CH3:36])[S:37]([CH3:38])(=[O:39])=[O:40])[cH:41]2\"}",
"molecule": {
"id": "hsa4yezts16gwn3a3bqvwgym",
"inchikey": "MMUAXKUSBDYGBC-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ccccc5s4)c3)cc12"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"smiles": "CC1(C)OB(c2cccc(-c3nc4ccccc4s3)c2)OC1(C)C"
},
"children": []
},
{
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"moleculeId": "e75h27y98tjl39ig0h7oa88v",
"parentId": "cmisc0b5904uq7qddchdfvdf5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120328569A1;0804;1314225\",\"rsmi\":\"I[CH3:22].[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH:21][S:23]([CH3:24])(=[O:25])=[O:26])[cH:27]2>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([N:21]([CH3:22])[S:23]([CH3:24])(=[O:25])=[O:26])[cH:27]2\"}",
"molecule": {
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"inchikey": "QFJSESNIUYJBAO-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12"
},
"children": [
{
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"molecule": {
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"smiles": "CI"
},
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},
{
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"moleculeId": "l7gwc5q4g9dje9mmydf0ps4x",
"parentId": "cmisc0b5904us7qdd0jqwtimh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120328569A1;0737;1314201\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26]2.[CH3:1][NH2:2]>CCN(CC)CC.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26]2\"}",
"molecule": {
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"inchikey": "WTZOSDMRBIVARH-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(Br)cc12"
},
"children": [
{
"id": "cmisc0b5904uv7qddvbnuaf7s",
"routeId": "cmisc0b5804up7qdd5u2tmzqr",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0b5904uu7qddcn75qc0r",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
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"routeId": "cmisc0b5804up7qdd5u2tmzqr",
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"parentId": "cmisc0b5904uu7qddcn75qc0r",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20120328569A1;0735;1314200\",\"rsmi\":\"C[O:16][C:14]([c:13]1[c:9]2[c:8]([cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[c:11]([Br:12])[cH:10]2)[o:25][c:17]1-[c:18]1[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]1)=[O:15]>C1COCCO1.Cl.O.O.[Li]O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]2[c:9]([cH:10][c:11]1[Br:12])[c:13]([C:14](=[O:15])[OH:16])[c:17](-[c:18]1[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]1)[o:25]2\"}",
"molecule": {
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"inchikey": "ZUSGVKWOCGGFKZ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1Br"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120328569A1;0625;1314180\",\"rsmi\":\"Cl[S:22]([CH3:23])(=[O:24])=[O:25].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH2:21])[cH:26]2>ClCCl.O.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26]2\"}",
"molecule": {
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"smiles": "COC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(Br)cc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120328569A1;0668;1314190\",\"rsmi\":\"O=[N+:21]([O-])[c:20]1[c:18]([Br:19])[cH:17][c:16]2[c:5]([C:3]([O:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:22]1>C1CCOC1.CO.O.Cl.[Fe].N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH2:21])[cH:22]2\"}",
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},
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"metadata": "{\"ID\":\"US20120328569A1;0620;1314179\",\"rsmi\":\"O=[N+:21]([OH:22])[O-:23].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[cH:20][cH:24]2>ClC(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([N+:21](=[O:22])[O-:23])[cH:24]2\"}",
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},
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{
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{
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]
}
]
}
]
}
}