Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cl)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O
InChiKey
QIQNEGAIHWOMFH-UHFFFAOYSA-N
Route Content Hash
7a418f30608113fbc8bfca5945a8b6f2495a5d0814a51056e10e25dc3b28e4d5
Route Signature
ace877c76e2c4873805fc33596f8afa2288f1f2b738b08171adc0a0db0877e8e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d1o01dda8dd49pm7r2y",
"signature": "23b549a145b23750bb6f938c4fba1eba1453997d3d3d54a72007d3057e08c787",
"contentHash": "36b70d57054c1870fb4aa30461c2ab81d73230b5dc4015686877a274c1ba9aae",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d1l01d0a8ddsu06hita",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01407",
"moleculeId": "lfg6bbsqjaqbfmins5h6o4ho",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lfg6bbsqjaqbfmins5h6o4ho",
"inchikey": "QIQNEGAIHWOMFH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d1o01dea8ddpilizvh2",
"routeId": "cmisc0d1o01dda8dd49pm7r2y",
"moleculeId": "lfg6bbsqjaqbfmins5h6o4ho",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0701;1718311\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]\"}",
"molecule": {
"id": "lfg6bbsqjaqbfmins5h6o4ho",
"inchikey": "QIQNEGAIHWOMFH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"children": [
{
"id": "cmisc0d1o01dfa8ddezir5n0o",
"routeId": "cmisc0d1o01dda8dd49pm7r2y",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc0d1o01dea8ddpilizvh2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc0d1o01dga8dd8xgyjyde",
"routeId": "cmisc0d1o01dda8dd49pm7r2y",
"moleculeId": "izv2thp5io8g1bxsu0z8696j",
"parentId": "cmisc0d1o01dea8ddpilizvh2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0700;1718310\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]>O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]\"}",
"molecule": {
"id": "izv2thp5io8g1bxsu0z8696j",
"inchikey": "XMSDRSYXLUAWFR-UHFFFAOYSA-N",
"smiles": "O=C(O)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"children": [
{
"id": "cmisc0d1o01dha8ddszeqk759",
"routeId": "cmisc0d1o01dda8dd49pm7r2y",
"moleculeId": "vqvkpyry0ii50w5c9qnq7rpx",
"parentId": "cmisc0d1o01dga8dd8xgyjyde",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0699;1718309\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:18][CH2:17][O:16][CH2:15][CH2:14][O:13][CH2:12][CH2:11][O:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])cc1.[NH:19]1[C:20](=[O:21])[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[C:28]1=[O:29]>CN(C)C=O.O.[K]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][O:10][CH2:11][CH2:12][O:13][CH2:14][CH2:15][O:16][CH2:17][CH2:18][N:19]1[C:20](=[O:21])[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[C:28]1=[O:29]\"}",
"molecule": {
"id": "vqvkpyry0ii50w5c9qnq7rpx",
"inchikey": "FLOUBLHRSDODDD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"children": [
{
"id": "cmisc0d1o01dia8ddo4isva8d",
"routeId": "cmisc0d1o01dda8dd49pm7r2y",
"moleculeId": "rfuerswuu4xugtf84o3zm28m",
"parentId": "cmisc0d1o01dha8ddszeqk759",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rfuerswuu4xugtf84o3zm28m",
"inchikey": "AAQWIVKRAHBPDM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C)cc1"
},
"children": []
},
{
"id": "cmisc0d1p01dja8ddykxu94dw",
"routeId": "cmisc0d1o01dda8dd49pm7r2y",
"moleculeId": "ot0t5qfibenpb11gezh6uma6",
"parentId": "cmisc0d1o01dha8ddszeqk759",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ot0t5qfibenpb11gezh6uma6",
"inchikey": "XKJCHHZQLQNZHY-UHFFFAOYSA-N",
"smiles": "O=C1N=C(O)c2ccccc21"
},
"children": []
}
]
}
]
}
]
}
}