Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1=NOC(c2ccc(Cl)cc2)(c2ccc(N)c(C)c2)C1
InChiKey
YSHHQASKXAAILM-UHFFFAOYSA-N
Route Content Hash
aab19556fa376970ac47b943b0731fd3a685f0f602318101cac1667b98a61fcf
Route Signature
f2be0f2e436edd756465a9faebad3188bccd18ffa4b93150adf50c5d74081c67
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": "cmisc00do02ry19ddk5pw8lnv",
"signature": "f2be0f2e436edd756465a9faebad3188bccd18ffa4b93150adf50c5d74081c67",
"contentHash": "aab19556fa376970ac47b943b0731fd3a685f0f602318101cac1667b98a61fcf",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d4s01rta8ddz9a8z35o",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01562",
"moleculeId": "lvk8fbnl41dhbsskdtyvxghe",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lvk8fbnl41dhbsskdtyvxghe",
"inchikey": "YSHHQASKXAAILM-UHFFFAOYSA-N",
"smiles": "CC1=NOC(c2ccc(Cl)cc2)(c2ccc(N)c(C)c2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00dp02rz19dd0m8llvae",
"routeId": "cmisc00do02ry19ddk5pw8lnv",
"moleculeId": "lvk8fbnl41dhbsskdtyvxghe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050250822A1;0726;299304\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:18][c:17]1[c:15]([CH3:16])[cH:14][c:13]([C:5]2([c:6]3[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]3)[O:4][N:3]=[C:2]([CH3:1])[CH2:21]2)[cH:20][cH:19]1>O=C(O)C(F)(F)F>[CH3:1][C:2]1=[N:3][O:4][C:5]([c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]2)([c:13]2[cH:14][c:15]([CH3:16])[c:17]([NH2:18])[cH:19][cH:20]2)[CH2:21]1\"}",
"molecule": {
"id": "lvk8fbnl41dhbsskdtyvxghe",
"inchikey": "YSHHQASKXAAILM-UHFFFAOYSA-N",
"smiles": "CC1=NOC(c2ccc(Cl)cc2)(c2ccc(N)c(C)c2)C1"
},
"children": [
{
"id": "cmisc00dp02s019dd7d9j1wya",
"routeId": "cmisc00do02ry19ddk5pw8lnv",
"moleculeId": "aif59b8csnmvqclm4gtfnesi",
"parentId": "cmisc00dp02rz19dd0m8llvae",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050250822A1;0724;299303\",\"rsmi\":\"[C:5]([c:6]1[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]1)([c:13]1[cH:14][c:15]([CH3:16])[c:17]([NH:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[cH:26][cH:27]1)=[CH2:28].[CH3:1][CH:2]=[N:3][OH:4]>CCN(CC)CC.CN(C)C=O.O>[CH3:1][C:2]1=[N:3][O:4][C:5]([c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]2)([c:13]2[cH:14][c:15]([CH3:16])[c:17]([NH:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[cH:26][cH:27]2)[CH2:28]1\"}",
"molecule": {
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"inchikey": "AEPRVKLNKDIHGQ-UHFFFAOYSA-N",
"smiles": "CC1=NOC(c2ccc(Cl)cc2)(c2ccc(NC(=O)OC(C)(C)C)c(C)c2)C1"
},
"children": [
{
"id": "cmisc00dp02s119ddrj7b5e7t",
"routeId": "cmisc00do02ry19ddk5pw8lnv",
"moleculeId": "zjw0bnroz83t3k2ba3zpi0xn",
"parentId": "cmisc00dp02s019dd7d9j1wya",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050250822A1;0721;299302\",\"rsmi\":\"O[C:2]([CH3:1])([c:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][cH:9]1)[c:10]1[cH:11][c:12]([CH3:13])[c:14]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1>ClCCCl.O>[CH2:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][cH:9]1)[c:10]1[cH:11][c:12]([CH3:13])[c:14]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "zjw0bnroz83t3k2ba3zpi0xn",
"inchikey": "GTXBWECXVXIUAB-UHFFFAOYSA-N",
"smiles": "C=C(c1ccc(Cl)cc1)c1ccc(NC(=O)OC(C)(C)C)c(C)c1"
},
"children": [
{
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"moleculeId": "gisfffl51gaxxt6x8na22bmd",
"parentId": "cmisc00dp02s119ddrj7b5e7t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050250822A1;0719;299301\",\"rsmi\":\"I[c:14]1[cH:13][cH:12][c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[c:2]([CH3:1])[cH:25]1.[C:15]([CH3:16])(=[O:17])[c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]1>COC(C)(C)C.Cl.[Li]CCCC.N>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][c:14]([C:15]([CH3:16])([OH:17])[c:18]2[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[cH:25]1\"}",
"molecule": {
"id": "gisfffl51gaxxt6x8na22bmd",
"inchikey": "IGZLOPQYZZQSGK-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(C)(O)c2ccc(Cl)cc2)ccc1NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc00dp02s419ddtg1gp6cg",
"routeId": "cmisc00do02ry19ddk5pw8lnv",
"moleculeId": "tvfevrhqb9osiea4cc46wqy6",
"parentId": "cmisc00dp02s319ddcw8yamvi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BUZYGTVTZYSBCU-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(Cl)cc1"
},
"children": []
},
{
"id": "cmisc00dp02s519ddfuj590z4",
"routeId": "cmisc00do02ry19ddk5pw8lnv",
"moleculeId": "xyhmrbqbvnw2xgrkn6iiqk7f",
"parentId": "cmisc00dp02s319ddcw8yamvi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050250822A1;0606;299274\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11].[CH3:1][c:2]1[c:3]([NH2:4])[cH:12][cH:13][c:14]([I:15])[cH:16]1>Cc1ccccc1.O>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][c:14]([I:15])[cH:16]1\"}",
"molecule": {
"id": "xyhmrbqbvnw2xgrkn6iiqk7f",
"inchikey": "MWSFDHVVTSPHOF-UHFFFAOYSA-N",
"smiles": "Cc1cc(I)ccc1NC(=O)OC(C)(C)C"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc00dq02s719ddea3t23m1",
"routeId": "cmisc00do02ry19ddk5pw8lnv",
"moleculeId": "dh7dxkaw18n3naw64yrmmz2e",
"parentId": "cmisc00dp02s519ddfuj590z4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BGKLFAQCHHCZRZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(I)ccc1N"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00dp02s219ddmz2j6rpq",
"routeId": "cmisc00do02ry19ddk5pw8lnv",
"moleculeId": "ijevgq3wt1iqvw0kljif3ap1",
"parentId": "cmisc00dp02s019dd7d9j1wya",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "FZENGILVLUJGJX-UHFFFAOYSA-N",
"smiles": "CC=NO"
},
"children": []
}
]
}
]
}
}