Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(=O)n(C)c2cc(Oc3cccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)c3)c(N)cc21
InChiKey
LUJXUEXMVWWISJ-UHFFFAOYSA-N
Route Content Hash
db76db9b618bdd01672b5a822d83325a9f057377b6202e92a4fa5dad6150383c
Route Signature
2c77ead630e4c9b6a83793bd6f2cb7d594063c1e8714be0e0ed54abcf4e00cb4
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a6a01297qdd91k5b31i",
"signature": "2c77ead630e4c9b6a83793bd6f2cb7d594063c1e8714be0e0ed54abcf4e00cb4",
"contentHash": "db76db9b618bdd01672b5a822d83325a9f057377b6202e92a4fa5dad6150383c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6a01287qdddbe5cmsj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06003",
"moleculeId": "p6du1ht4pldlz81vuycy40su",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p6du1ht4pldlz81vuycy40su",
"inchikey": "LUJXUEXMVWWISJ-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)n(C)c2cc(Oc3cccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)c3)c(N)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a6b012a7qdd5xewyoem",
"routeId": "cmisc0a6a01297qdd91k5b31i",
"moleculeId": "p6du1ht4pldlz81vuycy40su",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160060260A1;0279;1846826\",\"rsmi\":\"Br[CH2:20][CH:21]1[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32][CH2:33]1.[CH3:1][n:2]1[c:3](=[O:4])[n:5]([CH3:6])[c:7]2[c:8]1[cH:9][c:10]([NH2:11])[c:12]([O:13][c:14]1[cH:15][cH:16][cH:17][c:18]([OH:19])[cH:34]1)[cH:35]2>CN(C)C=O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][n:2]1[c:3](=[O:4])[n:5]([CH3:6])[c:7]2[c:8]1[cH:9][c:10]([NH2:11])[c:12]([O:13][c:14]1[cH:15][cH:16][cH:17][c:18]([O:19][CH2:20][CH:21]3[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32][CH2:33]3)[cH:34]1)[cH:35]2\"}",
"molecule": {
"id": "p6du1ht4pldlz81vuycy40su",
"inchikey": "LUJXUEXMVWWISJ-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)n(C)c2cc(Oc3cccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)c3)c(N)cc21"
},
"children": [
{
"id": "cmisc0a6b012b7qddkxvmbn0d",
"routeId": "cmisc0a6a01297qdd91k5b31i",
"moleculeId": "djor328mj2fg070n6muz4sgr",
"parentId": "cmisc0a6b012a7qdd5xewyoem",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "djor328mj2fg070n6muz4sgr",
"inchikey": "YGJXBTRLYHCWGD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CBr)CC1"
},
"children": []
},
{
"id": "cmisc0a6b012c7qdd70ts3u8t",
"routeId": "cmisc0a6a01297qdd91k5b31i",
"moleculeId": "ydwsdyjxr4gdjt2433to2swb",
"parentId": "cmisc0a6b012a7qdd5xewyoem",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160060260A1;0187;1846776\",\"rsmi\":\"c1ccc(C[O:17][c:16]2[cH:15][c:14]([O:13][c:12]3[c:10]([NH2:11])[cH:9][c:8]4[n:2]([CH3:1])[c:3](=[O:4])[n:5]([CH3:6])[c:7]4[cH:21]3)[cH:20][cH:19][cH:18]2)cc1>BrB(Br)Br.ClCCl>[CH3:1][n:2]1[c:3](=[O:4])[n:5]([CH3:6])[c:7]2[c:8]1[cH:9][c:10]([NH2:11])[c:12]([O:13][c:14]1[cH:15][c:16]([OH:17])[cH:18][cH:19][cH:20]1)[cH:21]2\"}",
"molecule": {
"id": "ydwsdyjxr4gdjt2433to2swb",
"inchikey": "ILTFHEUCZSGPQB-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)n(C)c2cc(Oc3cccc(O)c3)c(N)cc21"
},
"children": [
{
"id": "cmisc0a6b012d7qddsyayadhk",
"routeId": "cmisc0a6a01297qdd91k5b31i",
"moleculeId": "td10srlip27i9wuuusfkk7h7",
"parentId": "cmisc0a6b012c7qdd70ts3u8t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160060260A1;0240;1846808\",\"rsmi\":\"Br[c:12]1[c:10]([NH2:11])[cH:9][c:8]2[n:2]([CH3:1])[c:3](=[O:4])[n:5]([CH3:6])[c:7]2[cH:28]1.[OH:13][c:14]1[cH:15][c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26][cH:27]1>COCCOCCOC.Cl[Cu].O=P(O)(O)O.Oc1cccc2cccnc12.[K+].[K+].[K+]>[CH3:1][n:2]1[c:3](=[O:4])[n:5]([CH3:6])[c:7]2[c:8]1[cH:9][c:10]([NH2:11])[c:12]([O:13][c:14]1[cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][cH:26][cH:27]1)[cH:28]2\"}",
"molecule": {
"id": "td10srlip27i9wuuusfkk7h7",
"inchikey": "RQUXTWCPAXSCSP-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)n(C)c2cc(Oc3cccc(OCc4ccccc4)c3)c(N)cc21"
},
"children": [
{
"id": "cmisc0a6b012e7qddn6y4haiy",
"routeId": "cmisc0a6a01297qdd91k5b31i",
"moleculeId": "j0vm0u9bdv4akjzuhs0y2z4n",
"parentId": "cmisc0a6b012d7qddsyayadhk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j0vm0u9bdv4akjzuhs0y2z4n",
"inchikey": "SXPRALARBJCCIH-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)n(C)c2cc(Br)c(N)cc21"
},
"children": []
},
{
"id": "cmisc0a6b012f7qddswm12njm",
"routeId": "cmisc0a6a01297qdd91k5b31i",
"moleculeId": "mrfkop28jodceb85tyt7njfv",
"parentId": "cmisc0a6b012d7qddsyayadhk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mrfkop28jodceb85tyt7njfv",
"inchikey": "FOTVZLOJAIEAOY-UHFFFAOYSA-N",
"smiles": "Oc1cccc(OCc2ccccc2)c1"
},
"children": []
}
]
}
]
}
]
}
}