Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c(Cl)c2Cl)n(-c2ccc(C)cc2)n1
InChiKey
WWAXSQXTOWLOFT-UHFFFAOYSA-N
Route Content Hash
87aff8b71c8a072604923d0c16e76098ad88cbdbab3914ae9e4bece27b7871f8
Route Signature
19cf454a4192d173c3989c0ec6765bdd6694ac921ada31d8d8fd83f19971d958
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07nl00gk5idd5z4vnd01",
"signature": "19cf454a4192d173c3989c0ec6765bdd6694ac921ada31d8d8fd83f19971d958",
"contentHash": "87aff8b71c8a072604923d0c16e76098ad88cbdbab3914ae9e4bece27b7871f8",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07nk00gj5iddmvjeai5i",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08104",
"moleculeId": "wl9fzj4yetxuad4y502sfws1",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wl9fzj4yetxuad4y502sfws1",
"inchikey": "WWAXSQXTOWLOFT-UHFFFAOYSA-N",
"smiles": "C#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c(Cl)c2Cl)n(-c2ccc(C)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07nl00gl5iddmlt3abiu",
"routeId": "cmisc07nl00gk5idd5z4vnd01",
"moleculeId": "wl9fzj4yetxuad4y502sfws1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150225373A1;0370;1733930\",\"rsmi\":\"[NH2:20][c:21]1[c:22]([Cl:23])[c:24]([Cl:25])[c:26]([O:27][c:28]2[n:29][c:30]([Cl:31])[n:32][cH:33][cH:34]2)[cH:35][cH:36]1.c1ccc(O[C:18]([NH:17][c:16]2[n:8](-[c:9]3[cH:10][cH:11][c:12]([CH3:13])[cH:14][cH:15]3)[n:7][c:6]([C:3]([C:2]#[CH:1])([CH3:4])[CH3:5])[cH:37]2)=[O:19])cc1>CC(=O)OC(C)C.CCN(CC)CC>[CH:1]#[C:2][C:3]([CH3:4])([CH3:5])[c:6]1[n:7][n:8](-[c:9]2[cH:10][cH:11][c:12]([CH3:13])[cH:14][cH:15]2)[c:16]([NH:17][C:18](=[O:19])[NH:20][c:21]2[c:22]([Cl:23])[c:24]([Cl:25])[c:26]([O:27][c:28]3[n:29][c:30]([Cl:31])[n:32][cH:33][cH:34]3)[cH:35][cH:36]2)[cH:37]1\"}",
"molecule": {
"id": "wl9fzj4yetxuad4y502sfws1",
"inchikey": "WWAXSQXTOWLOFT-UHFFFAOYSA-N",
"smiles": "C#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c(Cl)c2Cl)n(-c2ccc(C)cc2)n1"
},
"children": [
{
"id": "cmisc07nl00gm5iddhtw803wy",
"routeId": "cmisc07nl00gk5idd5z4vnd01",
"moleculeId": "qj16gbdp4hs1nw92apl962rp",
"parentId": "cmisc07nl00gl5iddmlt3abiu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150225373A1;0368;1733929\",\"rsmi\":\"Cl[C:18](=[O:19])[O:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH:1]#[C:2][C:3]([CH3:4])([CH3:5])[c:6]1[n:7][n:8](-[c:9]2[cH:10][cH:11][c:12]([CH3:13])[cH:14][cH:15]2)[c:16]([NH2:17])[cH:27]1>C1CCOC1.ClCCl.O.O=C(O)O.[Na+]>[CH:1]#[C:2][C:3]([CH3:4])([CH3:5])[c:6]1[n:7][n:8](-[c:9]2[cH:10][cH:11][c:12]([CH3:13])[cH:14][cH:15]2)[c:16]([NH:17][C:18](=[O:19])[O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27]1\"}",
"molecule": {
"id": "qj16gbdp4hs1nw92apl962rp",
"inchikey": "TYWKSZPMHKXAFZ-UHFFFAOYSA-N",
"smiles": "C#CC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(-c2ccc(C)cc2)n1"
},
"children": [
{
"id": "cmisc07nm00go5iddzny5fb7g",
"routeId": "cmisc07nl00gk5idd5z4vnd01",
"moleculeId": "q0e99tz4skiem0h19nzjjlly",
"parentId": "cmisc07nl00gm5iddhtw803wy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q0e99tz4skiem0h19nzjjlly",
"inchikey": "ZNZOZJAHALFYQA-UHFFFAOYSA-N",
"smiles": "C#CC(C)(C)c1cc(N)n(-c2ccc(C)cc2)n1"
},
"children": []
},
{
"id": "cmisc07nm00gp5iddivqm45h0",
"routeId": "cmisc07nl00gk5idd5z4vnd01",
"moleculeId": "wztzv3c2x4ih5aunzfp4b33w",
"parentId": "cmisc07nl00gm5iddhtw803wy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wztzv3c2x4ih5aunzfp4b33w",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc07nl00gn5idd7ka21803",
"routeId": "cmisc07nl00gk5idd5z4vnd01",
"moleculeId": "wvkawo11mxq4j47xy2lvtymx",
"parentId": "cmisc07nl00gl5iddmlt3abiu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150225373A1;0365;1733928\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][cH:15]1.[NH2:1][c:2]1[c:3]([Cl:4])[c:5]([Cl:6])[c:7]([OH:8])[cH:16][cH:17]1>C1CCC2=NCCCN2CC1.CC#N>[NH2:1][c:2]1[c:3]([Cl:4])[c:5]([Cl:6])[c:7]([O:8][c:9]2[n:10][c:11]([Cl:12])[n:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "wvkawo11mxq4j47xy2lvtymx",
"inchikey": "MGLQOPDFRIBFME-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2ccnc(Cl)n2)c(Cl)c1Cl"
},
"children": [
{
"id": "cmisc07nm00gq5iddm238y2n3",
"routeId": "cmisc07nl00gk5idd5z4vnd01",
"moleculeId": "qjtwukkrny5wal6i480tkaj9",
"parentId": "cmisc07nl00gn5idd7ka21803",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qjtwukkrny5wal6i480tkaj9",
"inchikey": "BTTNYQZNBZNDOR-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)n1"
},
"children": []
},
{
"id": "cmisc07nm00gr5iddbkhfp2g6",
"routeId": "cmisc07nl00gk5idd5z4vnd01",
"moleculeId": "pbkmptdg3tcwhf0bzznue97m",
"parentId": "cmisc07nl00gn5idd7ka21803",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pbkmptdg3tcwhf0bzznue97m",
"inchikey": "OQHWFUQNSLMSBG-UHFFFAOYSA-N",
"smiles": "Nc1ccc(O)c(Cl)c1Cl"
},
"children": []
}
]
}
]
}
}