Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1ccc(-c2n[nH]cc2C=O)cc1Cl
InChiKey
UCIAQRAISFORIV-UHFFFAOYSA-N
Route Content Hash
7209320bee53cfc519bfa4e23e8b872944225ab4a2b8507bd0dbf4dc6f89634d
Route Signature
b311bd4d695d860e2ec6ec642bfc4e49ed4d7d7c661aa992126540dfeb6573b3
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d7k0250a8ddksn1qzlq",
"signature": "9512b651473bd0ae65cb2f82c281777bcdd572d4c94db4c0845925d93841baae",
"contentHash": "86c56f9a03d674ecefa5d1ebdde8add1d2afe6ca963d65fed365fb9ed03fc166",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d7g024aa8ddd5bwgl1h",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00535",
"moleculeId": "s60u0gwg5olcoi2agehqf7oc",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s60u0gwg5olcoi2agehqf7oc",
"inchikey": "UCIAQRAISFORIV-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2n[nH]cc2C=O)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisc0d7l0251a8ddd23fxjvv",
"routeId": "cmisc0d7k0250a8ddksn1qzlq",
"moleculeId": "s60u0gwg5olcoi2agehqf7oc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137609A1;0285;1876459\",\"rsmi\":\"C1CCC([n:12]2[n:11][c:10](-[c:9]3[cH:8][c:6]([Cl:7])[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:18][cH:17]3)[c:14]([CH:15]=[O:16])[cH:13]2)OC1>Cl>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([Cl:7])[cH:8][c:9](-[c:10]2[n:11][nH:12][cH:13][c:14]2[CH:15]=[O:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "s60u0gwg5olcoi2agehqf7oc",
"inchikey": "UCIAQRAISFORIV-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2n[nH]cc2C=O)cc1Cl"
},
"children": [
{
"id": "cmisc0d7l0252a8ddto75kzbu",
"routeId": "cmisc0d7k0250a8ddksn1qzlq",
"moleculeId": "earkmnq3zcmhgg7hidthdurj",
"parentId": "cmisc0d7l0251a8ddd23fxjvv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137609A1;0283;1876458\",\"rsmi\":\"I[c:10]1[n:11][n:12]([CH:13]2[CH2:14][CH2:15][CH2:16][CH2:17][O:18]2)[cH:19][c:20]1[CH:21]=[O:22].OB(O)[c:9]1[cH:8][c:6]([Cl:7])[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:24][cH:23]1>C1COCCO1.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([Cl:7])[cH:8][c:9](-[c:10]2[n:11][n:12]([CH:13]3[CH2:14][CH2:15][CH2:16][CH2:17][O:18]3)[cH:19][c:20]2[CH:21]=[O:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "earkmnq3zcmhgg7hidthdurj",
"inchikey": "IPJUEWNVHNPMKC-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(-c2nn(C3CCCCO3)cc2C=O)cc1Cl"
},
"children": [
{
"id": "cmisc0d7l0253a8ddmzkqg6jd",
"routeId": "cmisc0d7k0250a8ddksn1qzlq",
"moleculeId": "aatbrpml73dpfod7jusa0j0q",
"parentId": "cmisc0d7l0252a8ddto75kzbu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aatbrpml73dpfod7jusa0j0q",
"inchikey": "PJBWTULFEPFOEB-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(B(O)O)cc1Cl"
},
"children": []
},
{
"id": "cmisc0d7l0254a8ddcobvbnrr",
"routeId": "cmisc0d7k0250a8ddksn1qzlq",
"moleculeId": "wj1emk7iikxxcf18etyma8ax",
"parentId": "cmisc0d7l0252a8ddto75kzbu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137609A1;0255;1876448\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[O:1]=[CH:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]\"}",
"molecule": {
"id": "wj1emk7iikxxcf18etyma8ax",
"inchikey": "TVGOFLFNBCDVFS-UHFFFAOYSA-N",
"smiles": "O=Cc1cn(C2CCCCO2)nc1I"
},
"children": [
{
"id": "cmisc0d7l0255a8ddeam8ywyo",
"routeId": "cmisc0d7k0250a8ddksn1qzlq",
"moleculeId": "ayl8zxe3p42cayechtcot6kr",
"parentId": "cmisc0d7l0254a8ddcobvbnrr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ayl8zxe3p42cayechtcot6kr",
"inchikey": "YWVKKPWNNWIFGF-UHFFFAOYSA-N",
"smiles": "OCc1cn(C2CCCCO2)nc1I"
},
"children": []
}
]
}
]
}
]
}
}