Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(Cn3ccnc3)cc2)ncn1
InChiKey
FIDQRYKMKGZBEK-UHFFFAOYSA-N
Route Content Hash
cd8f2d04aad81b149ffdd12012ac0c689b22904ae34a6dc135d292f77936a0af
Route Signature
cd67875e7a7e6e845f40faeb6888b23da9b3f0d12ae7b79ab1e5727f80c55a34
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc003c01md19ddkj5h2ycr",
"signature": "cd67875e7a7e6e845f40faeb6888b23da9b3f0d12ae7b79ab1e5727f80c55a34",
"contentHash": "cd8f2d04aad81b149ffdd12012ac0c689b22904ae34a6dc135d292f77936a0af",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyc00zoa8ddwzwxudde",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08711",
"moleculeId": "miia3b9zc8ncv451gzfd0fxk",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "miia3b9zc8ncv451gzfd0fxk",
"inchikey": "FIDQRYKMKGZBEK-UHFFFAOYSA-N",
"smiles": "CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(Cn3ccnc3)cc2)ncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc003c01me19ddvmkgv5s9",
"routeId": "cmisc003c01md19ddkj5h2ycr",
"moleculeId": "miia3b9zc8ncv451gzfd0fxk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109669A1;0876;1361055\",\"rsmi\":\"O[C:12]([c:11]1[cH:10][c:9]([N:4]([CH2:3][CH2:2][CH3:1])[CH2:5][CH:6]2[CH2:7][CH2:8]2)[n:29][cH:28][n:27]1)=[O:13].[NH2:14][c:15]1[cH:16][cH:17][c:18]([CH2:19][n:20]2[cH:21][cH:22][n:23][cH:24]2)[cH:25][cH:26]1>CCN(C(C)C)C(C)C.COC(=O)Cl.ClCCl>[CH3:1][CH2:2][CH2:3][N:4]([CH2:5][CH:6]1[CH2:7][CH2:8]1)[c:9]1[cH:10][c:11]([C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([CH2:19][n:20]3[cH:21][cH:22][n:23][cH:24]3)[cH:25][cH:26]2)[n:27][cH:28][n:29]1\"}",
"molecule": {
"id": "miia3b9zc8ncv451gzfd0fxk",
"inchikey": "FIDQRYKMKGZBEK-UHFFFAOYSA-N",
"smiles": "CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(Cn3ccnc3)cc2)ncn1"
},
"children": [
{
"id": "cmisc003c01mf19dd1npbmsl7",
"routeId": "cmisc003c01md19ddkj5h2ycr",
"moleculeId": "y6facl6tjgqbgq0ws48gjl97",
"parentId": "cmisc003c01me19ddvmkgv5s9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109669A1;0340;1360909\",\"rsmi\":\"C[O:14][C:12]([c:11]1[cH:10][c:9]([N:4]([CH2:3][CH2:2][CH3:1])[CH2:5][CH:6]2[CH2:7][CH2:8]2)[n:17][cH:16][n:15]1)=[O:13]>C1CCOC1.CCO.O.[Li+].O>[CH3:1][CH2:2][CH2:3][N:4]([CH2:5][CH:6]1[CH2:7][CH2:8]1)[c:9]1[cH:10][c:11]([C:12](=[O:13])[OH:14])[n:15][cH:16][n:17]1\"}",
"molecule": {
"id": "y6facl6tjgqbgq0ws48gjl97",
"inchikey": "SVCUSNWJHMXQNO-UHFFFAOYSA-N",
"smiles": "CCCN(CC1CC1)c1cc(C(=O)O)ncn1"
},
"children": [
{
"id": "cmisc003d01mh19ddekluuccj",
"routeId": "cmisc003c01md19ddkj5h2ycr",
"moleculeId": "q5u1f0o3dyivamuehpjw383s",
"parentId": "cmisc003c01mf19dd1npbmsl7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109669A1;0337;1360908\",\"rsmi\":\"Cl[c:17]1[n:16][c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:10][c:9]([N:4]([CH2:3][CH2:2][CH3:1])[CH2:5][CH:6]2[CH2:7][CH2:8]2)[n:18]1>O.O=CO.N.[Pd]>[CH3:1][CH2:2][CH2:3][N:4]([CH2:5][CH:6]1[CH2:7][CH2:8]1)[c:9]1[cH:10][c:11]([C:12](=[O:13])[O:14][CH3:15])[n:16][cH:17][n:18]1\"}",
"molecule": {
"id": "q5u1f0o3dyivamuehpjw383s",
"inchikey": "AIHOTUGPFMUCAP-UHFFFAOYSA-N",
"smiles": "CCCN(CC1CC1)c1cc(C(=O)OC)ncn1"
},
"children": [
{
"id": "cmisc003d01mi19ddvuk6bg90",
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"parentId": "cmisc003d01mh19ddekluuccj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109669A1;0334;1360907\",\"rsmi\":\"Cl[c:9]1[cH:10][c:11]([C:12](=[O:13])[O:14][CH3:15])[n:16][c:17]([Cl:18])[n:19]1.[CH3:1][CH2:2][CH2:3][NH:4][CH2:5][CH:6]1[CH2:7][CH2:8]1>C1CCOC1.CCN(CC)CC.O>[CH3:1][CH2:2][CH2:3][N:4]([CH2:5][CH:6]1[CH2:7][CH2:8]1)[c:9]1[cH:10][c:11]([C:12](=[O:13])[O:14][CH3:15])[n:16][c:17]([Cl:18])[n:19]1\"}",
"molecule": {
"id": "ak48jz8okxjthaux21ctqqfg",
"inchikey": "AGGPLEISWJRWPI-UHFFFAOYSA-N",
"smiles": "CCCN(CC1CC1)c1cc(C(=O)OC)nc(Cl)n1"
},
"children": [
{
"id": "cmisc003d01mj19dd57u6ccb3",
"routeId": "cmisc003c01md19ddkj5h2ycr",
"moleculeId": "nefx75pcmtjlrmpw4nrh8s2f",
"parentId": "cmisc003d01mi19ddvuk6bg90",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nefx75pcmtjlrmpw4nrh8s2f",
"inchikey": "MAVLRJDQJZJTQP-UHFFFAOYSA-N",
"smiles": "CCCNCC1CC1"
},
"children": []
},
{
"id": "cmisc003d01mk19ddcjpllq0h",
"routeId": "cmisc003c01md19ddkj5h2ycr",
"moleculeId": "zbyse5e7lw899hkfrwmscr7y",
"parentId": "cmisc003d01mi19ddvuk6bg90",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zbyse5e7lw899hkfrwmscr7y",
"inchikey": "DQNQNLWKAGZNIT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)nc(Cl)n1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc003c01mg19dd5xfk8y7k",
"routeId": "cmisc003c01md19ddkj5h2ycr",
"moleculeId": "zzqtf3gdkcjbzh4gog7zrzbq",
"parentId": "cmisc003c01me19ddvmkgv5s9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zzqtf3gdkcjbzh4gog7zrzbq",
"inchikey": "DGHAOTHIDTUSJY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cn2ccnc2)cc1"
},
"children": []
}
]
}
}