Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ncc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChiKey
MCKMVLIDYPWYSX-UHFFFAOYSA-N
Route Content Hash
d092231f613a8a50f7c07f3756a6136a698ae0bd965e21f59721034e52c31a18
Route Signature
49e7f055cbb224dba7c4d1b8d544e0fa8b694560203bd750e1fdcef6367d6f73
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc087702hm5iddqckzxhh7",
"signature": "49e7f055cbb224dba7c4d1b8d544e0fa8b694560203bd750e1fdcef6367d6f73",
"contentHash": "d092231f613a8a50f7c07f3756a6136a698ae0bd965e21f59721034e52c31a18",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc087702hl5iddbzwrkb8p",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01690",
"moleculeId": "yj85m65vjbph3790wqvbgzrz",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yj85m65vjbph3790wqvbgzrz",
"inchikey": "MCKMVLIDYPWYSX-UHFFFAOYSA-N",
"smiles": "N#Cc1ncc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc087802hn5iddgs2hu8qh",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "yj85m65vjbph3790wqvbgzrz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08207331B2;0312;1205478\",\"rsmi\":\"Br[c:6]1[cH:5][n:4][c:3]([C:2]#[N:1])[n:24][cH:23]1.[OH:7][c:8]1[cH:9][c:10]2[c:11]([cH:12][cH:13]1)[CH2:14][CH2:15][N:16]([CH:17]1[CH2:18][CH2:19][CH2:20]1)[CH2:21][CH2:22]2>[Cu]Br.[HH].[Na+].c1ccncc1>[N:1]#[C:2][c:3]1[n:4][cH:5][c:6]([O:7][c:8]2[cH:9][c:10]3[c:11]([cH:12][cH:13]2)[CH2:14][CH2:15][N:16]([CH:17]2[CH2:18][CH2:19][CH2:20]2)[CH2:21][CH2:22]3)[cH:23][n:24]1\"}",
"molecule": {
"id": "yj85m65vjbph3790wqvbgzrz",
"inchikey": "MCKMVLIDYPWYSX-UHFFFAOYSA-N",
"smiles": "N#Cc1ncc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1"
},
"children": [
{
"id": "cmisc087802ho5iddts076k92",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "wp0akqfoekmxxyfkzb00lcw9",
"parentId": "cmisc087802hn5iddgs2hu8qh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08207331B2;0151;1205426\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][c:6]([Br:7])[cH:8][n:9]1.[N:1]#[CH:2]>CN(C)C=O.O.[Na+]>[N:1]#[C:2][c:3]1[n:4][cH:5][c:6]([Br:7])[cH:8][n:9]1\"}",
"molecule": {
"id": "wp0akqfoekmxxyfkzb00lcw9",
"inchikey": "VPQICCOHFSGBMA-UHFFFAOYSA-N",
"smiles": "N#Cc1ncc(Br)cn1"
},
"children": [
{
"id": "cmisc087802hq5idd8uegreva",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc087802ho5iddts076k92",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc087802hr5idd8q78gexr",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "r14i6w6w26slf4z16j73phb8",
"parentId": "cmisc087802ho5iddts076k92",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r14i6w6w26slf4z16j73phb8",
"inchikey": "XPGIBDJXEVAVTO-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Br)cn1"
},
"children": []
}
]
},
{
"id": "cmisc087802hp5iddye9n05ej",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "ltbrpv3k86c6japdkiq1bp3m",
"parentId": "cmisc087802hn5iddgs2hu8qh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08207331B2;0196;1205445\",\"rsmi\":\"c1ccc(C[O:1][c:2]2[cH:3][c:4]3[c:5]([cH:6][cH:7]2)[CH2:8][CH2:9][N:10]([CH:11]2[CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16]3)cc1>C1CCOC1.CCO.[Pd]>[OH:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[CH2:8][CH2:9][N:10]([CH:11]1[CH2:12][CH2:13][CH2:14]1)[CH2:15][CH2:16]2\"}",
"molecule": {
"id": "ltbrpv3k86c6japdkiq1bp3m",
"inchikey": "KODOGLMDJREIOW-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c(c1)CCN(C1CCC1)CC2"
},
"children": [
{
"id": "cmisc087802hs5iddw41t2w6z",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "z23i22qn91fq9zqsu3o794a6",
"parentId": "cmisc087802hp5iddye9n05ej",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08207331B2;0192;1205443\",\"rsmi\":\"O=[C:16]1[CH2:17][CH2:18][CH2:19]1.[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][c:7]2[cH:8][c:9]3[c:10]([cH:11][cH:12]2)[CH2:13][CH2:14][NH:15][CH2:20][CH2:21]3)[cH:22][cH:23]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O=C(O)O.[Na+].[Na+].[Na+]>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][c:7]2[cH:8][c:9]3[c:10]([cH:11][cH:12]2)[CH2:13][CH2:14][N:15]([CH:16]2[CH2:17][CH2:18][CH2:19]2)[CH2:20][CH2:21]3)[cH:22][cH:23]1\"}",
"molecule": {
"id": "z23i22qn91fq9zqsu3o794a6",
"inchikey": "IFLIPLANALCYLX-UHFFFAOYSA-N",
"smiles": "c1ccc(COc2ccc3c(c2)CCN(C2CCC2)CC3)cc1"
},
"children": [
{
"id": "cmisc087802ht5iddvs4gdi06",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "qlm9amakenn29k37t0astzhb",
"parentId": "cmisc087802hs5iddw41t2w6z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qlm9amakenn29k37t0astzhb",
"inchikey": "SHQSVMDWKBRBGB-UHFFFAOYSA-N",
"smiles": "O=C1CCC1"
},
"children": []
},
{
"id": "cmisc087802hu5iddi6ou8n79",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "rv52fj3b3cdlk6ljf9aqdnkp",
"parentId": "cmisc087802hs5iddw41t2w6z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08207331B2;0135;1205421\",\"rsmi\":\"CC(C)(C)OC(=O)[N:15]1[CH2:14][CH2:13][c:10]2[c:9]([cH:8][c:7]([O:6][CH2:5][c:4]3[cH:3][cH:2][cH:1][cH:19][cH:18]3)[cH:12][cH:11]2)[CH2:17][CH2:16]1>ClCCl.O=C(O)C(F)(F)F>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][c:7]2[cH:8][c:9]3[c:10]([cH:11][cH:12]2)[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]3)[cH:18][cH:19]1\"}",
"molecule": {
"id": "rv52fj3b3cdlk6ljf9aqdnkp",
"inchikey": "DPRCEQIDVGCQRH-UHFFFAOYSA-N",
"smiles": "c1ccc(COc2ccc3c(c2)CCNCC3)cc1"
},
"children": [
{
"id": "cmisc087902hv5idd65f7dj98",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "zzqs829newwg5i9qc1w44ukq",
"parentId": "cmisc087802hu5iddi6ou8n79",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08207331B2;0134;1205420\",\"rsmi\":\"Br[CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([cH:13][c:14]([OH:15])[cH:23][cH:24]2)[CH2:25][CH2:26]1>CCC(C)=O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([cH:13][c:14]([O:15][CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "zzqs829newwg5i9qc1w44ukq",
"inchikey": "KSIWVMOQAURIFM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCc2ccc(OCc3ccccc3)cc2CC1"
},
"children": [
{
"id": "cmisc087902hw5idd1dlr2adm",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc087902hv5idd65f7dj98",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc087902hx5iddtolqq1vr",
"routeId": "cmisc087702hm5iddqckzxhh7",
"moleculeId": "ofpmqtj6vkmbmkadvzisp3nc",
"parentId": "cmisc087902hv5idd65f7dj98",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CUVFQINKSGIQML-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCc2ccc(O)cc2CC1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}