Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(O)c3cnccn3)sc21
InChiKey
IRGIOMKNDVPETI-UHFFFAOYSA-N
Route Content Hash
98fb9d6d2c5a47bf3e1954f09c0c148cbc5fb256d5b7d001fffd7f337ead446e
Route Signature
a08a050caf354ebf63541861eb68720d718b7a507e8f523a1cd79bf104f0f939
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07r300sx5iddzmtrdjmw",
"signature": "a08a050caf354ebf63541861eb68720d718b7a507e8f523a1cd79bf104f0f939",
"contentHash": "98fb9d6d2c5a47bf3e1954f09c0c148cbc5fb256d5b7d001fffd7f337ead446e",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07r300sw5idd5ehyqf89",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03931",
"moleculeId": "hql3xk48jvqwwoc7xvi4m5zf",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hql3xk48jvqwwoc7xvi4m5zf",
"inchikey": "IRGIOMKNDVPETI-UHFFFAOYSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(O)c3cnccn3)sc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07r400sy5idds64hy2a4",
"routeId": "cmisc07r300sx5iddzmtrdjmw",
"moleculeId": "hql3xk48jvqwwoc7xvi4m5zf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040110787A1;0389;161611\",\"rsmi\":\"Cl[CH2:23][c:22]1[s:21][c:20]2[n:3]([CH2:2][CH3:1])[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]3)[c:17](=[O:18])[c:19]2[cH:35]1.[NH:24]([CH3:25])[CH2:26][CH:27]([OH:28])[c:29]1[n:30][cH:31][cH:32][n:33][cH:34]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]2[c:20]1[s:21][c:22]([CH2:23][N:24]([CH3:25])[CH2:26][CH:27]([OH:28])[c:29]1[n:30][cH:31][cH:32][n:33][cH:34]1)[cH:35]2\"}",
"molecule": {
"id": "hql3xk48jvqwwoc7xvi4m5zf",
"inchikey": "IRGIOMKNDVPETI-UHFFFAOYSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(O)c3cnccn3)sc21"
},
"children": [
{
"id": "cmisc07r400sz5iddke9qjr9w",
"routeId": "cmisc07r300sx5iddzmtrdjmw",
"moleculeId": "lw0nyh16m2uchedumzkwgmop",
"parentId": "cmisc07r400sy5idds64hy2a4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040110787A1;0249;161573\",\"rsmi\":\"CS(=O)(=O)[Cl:24].O[CH2:23][c:22]1[s:21][c:20]2[n:3]([CH2:2][CH3:1])[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]3)[c:17](=[O:18])[c:19]2[cH:25]1>CN(C)C=O.Cc1cc(C)nc(C)c1.O>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]2[c:20]1[s:21][c:22]([CH2:23][Cl:24])[cH:25]2\"}",
"molecule": {
"id": "lw0nyh16m2uchedumzkwgmop",
"inchikey": "UPWNAMQTLQURGO-UHFFFAOYSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCl)sc21"
},
"children": [
{
"id": "cmisc07r500t15iddtwcykj6f",
"routeId": "cmisc07r300sx5iddzmtrdjmw",
"moleculeId": "ynw8ka1437j35egqdyg5q1ur",
"parentId": "cmisc07r400sz5iddke9qjr9w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ynw8ka1437j35egqdyg5q1ur",
"inchikey": "RBNYNODMUZWWPT-UHFFFAOYSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CO)sc21"
},
"children": []
},
{
"id": "cmisc07r500t25iddbdbj88cg",
"routeId": "cmisc07r300sx5iddzmtrdjmw",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc07r400sz5iddke9qjr9w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07r400t05idd6zwd2lds",
"routeId": "cmisc07r300sx5iddzmtrdjmw",
"moleculeId": "gfpxnogl0eec2f70npohpdzh",
"parentId": "cmisc07r400sy5idds64hy2a4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040110787A1;0333;161594\",\"rsmi\":\"Cl[CH2:3][CH:4]([OH:5])[c:6]1[n:7][cH:8][cH:9][n:10][cH:11]1.[CH3:1][NH2:2]>I.[Na+]>[CH3:1][NH:2][CH2:3][CH:4]([OH:5])[c:6]1[n:7][cH:8][cH:9][n:10][cH:11]1\"}",
"molecule": {
"id": "gfpxnogl0eec2f70npohpdzh",
"inchikey": "JDIQNVUEXRENHL-UHFFFAOYSA-N",
"smiles": "CNCC(O)c1cnccn1"
},
"children": [
{
"id": "cmisc07r500t35iddswri3s7f",
"routeId": "cmisc07r300sx5iddzmtrdjmw",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc07r400t05idd6zwd2lds",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc07r500t45idd47ytkgwr",
"routeId": "cmisc07r300sx5iddzmtrdjmw",
"moleculeId": "yhyat9zvp90ru7p6cdauntpv",
"parentId": "cmisc07r400t05idd6zwd2lds",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040110787A1;0330;161593\",\"rsmi\":\"[O:1]=[C:2]([CH2:3][Cl:4])[c:5]1[n:6][cH:7][cH:8][n:9][cH:10]1>CO.O.O.O.O.O.O.O.B.[Ce+3].Cl.Cl.Cl.[Na+]>[OH:1][CH:2]([CH2:3][Cl:4])[c:5]1[n:6][cH:7][cH:8][n:9][cH:10]1\"}",
"molecule": {
"id": "yhyat9zvp90ru7p6cdauntpv",
"inchikey": "UUDOAGGITCXZJP-UHFFFAOYSA-N",
"smiles": "OC(CCl)c1cnccn1"
},
"children": [
{
"id": "cmisc07r500t55iddhjka9y9o",
"routeId": "cmisc07r300sx5iddzmtrdjmw",
"moleculeId": "bnsmnhsl8ve0zbwhg8gojb4m",
"parentId": "cmisc07r500t45idd47ytkgwr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bnsmnhsl8ve0zbwhg8gojb4m",
"inchikey": "MUSVFUJCZKWUTI-UHFFFAOYSA-N",
"smiles": "O=C(CCl)c1cnccn1"
},
"children": []
}
]
}
]
}
]
}
}