Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1[nH]c(C(=O)N[C@@H]2CCNC[C@@H]2C)c(C#N)c1Cl
InChiKey
FTBILOYVFJZULR-OIBJUYFYSA-N
Route Content Hash
d0205bca4c5a0d41a3fb9ab998af8ec693c5f3a1d9441020dcd6a386333cfb04
Route Signature
1bcc84b2258f82d185d44d5a1007b8fb5797d65820c4bf0d1a7f3953c5f0edf8
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": "cmisc07v7018i5idduxl3y84v",
"signature": "1bcc84b2258f82d185d44d5a1007b8fb5797d65820c4bf0d1a7f3953c5f0edf8",
"contentHash": "d0205bca4c5a0d41a3fb9ab998af8ec693c5f3a1d9441020dcd6a386333cfb04",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07v6018h5idd4g5mm9hd",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05058",
"moleculeId": "hkxdxkjgir81hcsxh56gdndm",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hkxdxkjgir81hcsxh56gdndm",
"inchikey": "FTBILOYVFJZULR-OIBJUYFYSA-N",
"smiles": "Cc1[nH]c(C(=O)N[C@@H]2CCNC[C@@H]2C)c(C#N)c1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07v7018j5iddgkozozes",
"routeId": "cmisc07v7018i5idduxl3y84v",
"moleculeId": "hkxdxkjgir81hcsxh56gdndm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173909A1;0522;910236\",\"rsmi\":\"COC(=O)[N:15]1[CH2:14][CH2:13][C@@H:12]([NH:11][C:9]([c:8]2[c:5]([C:6]#[N:7])[c:3]([Cl:4])[c:2]([CH3:1])[nH:19]2)=[O:10])[C@@H:17]([CH3:18])[CH2:16]1>NN.O.O.OCCO.[K+].O>[CH3:1][c:2]1[c:3]([Cl:4])[c:5]([C:6]#[N:7])[c:8]([C:9](=[O:10])[NH:11][C@@H:12]2[CH2:13][CH2:14][NH:15][CH2:16][C@@H:17]2[CH3:18])[nH:19]1\"}",
"molecule": {
"id": "hkxdxkjgir81hcsxh56gdndm",
"inchikey": "FTBILOYVFJZULR-OIBJUYFYSA-N",
"smiles": "Cc1[nH]c(C(=O)N[C@@H]2CCNC[C@@H]2C)c(C#N)c1Cl"
},
"children": [
{
"id": "cmisc07v7018k5iddt5y0bfsq",
"routeId": "cmisc07v7018i5idduxl3y84v",
"moleculeId": "fxdsftr8qjht9ur2jk8m86aw",
"parentId": "cmisc07v7018j5iddgkozozes",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173909A1;0518;910235\",\"rsmi\":\"O[C:10](=[O:11])[c:12]1[c:13]([C:14]#[N:15])[c:16]([Cl:17])[c:18]([CH3:19])[nH:20]1.[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][C@@H:8]([NH2:9])[C@@H:21]([CH3:22])[CH2:23]1>CCN=C=NCCCN(C)C.CN1CCOCC1.Cl.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][C@@H:8]([NH:9][C:10](=[O:11])[c:12]2[c:13]([C:14]#[N:15])[c:16]([Cl:17])[c:18]([CH3:19])[nH:20]2)[C@@H:21]([CH3:22])[CH2:23]1\"}",
"molecule": {
"id": "fxdsftr8qjht9ur2jk8m86aw",
"inchikey": "IBVHWGKGKKPAHQ-GZMMTYOYSA-N",
"smiles": "COC(=O)N1CC[C@@H](NC(=O)c2[nH]c(C)c(Cl)c2C#N)[C@@H](C)C1"
},
"children": [
{
"id": "cmisc07v7018l5iddd8lsz7gn",
"routeId": "cmisc07v7018i5idduxl3y84v",
"moleculeId": "mw6hvqhc961ykfgh473ibm4x",
"parentId": "cmisc07v7018k5iddt5y0bfsq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173909A1;0499;910230\",\"rsmi\":\"c1ccc(C[NH:9][C@@H:8]2[CH2:7][CH2:6][N:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:12][C@@H:10]2[CH3:11])cc1>CO.[H][H].[Pd]>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][C@@H:8]([NH2:9])[C@@H:10]([CH3:11])[CH2:12]1\"}",
"molecule": {
"id": "mw6hvqhc961ykfgh473ibm4x",
"inchikey": "OEUQWUYZFFHLMY-NKWVEPMBSA-N",
"smiles": "COC(=O)N1CC[C@@H](N)[C@@H](C)C1"
},
"children": [
{
"id": "cmisc07v8018n5idd0hc8ryzu",
"routeId": "cmisc07v7018i5idduxl3y84v",
"moleculeId": "ynf4d2x5rm0cun4da497qfju",
"parentId": "cmisc07v7018l5iddd8lsz7gn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ynf4d2x5rm0cun4da497qfju",
"inchikey": "GOLVFMUERFMGQF-GXTWGEPZSA-N",
"smiles": "COC(=O)N1CC[C@@H](NCc2ccccc2)[C@@H](C)C1"
},
"children": []
}
]
},
{
"id": "cmisc07v8018m5iddz059dbhc",
"routeId": "cmisc07v7018i5idduxl3y84v",
"moleculeId": "m1vbftbnsfts6ci9c35yf1lq",
"parentId": "cmisc07v7018k5iddt5y0bfsq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173909A1;0441;910214\",\"rsmi\":\"CC[O:11][C:9]([c:8]1[c:5]([C:6]#[N:7])[c:3]([Cl:4])[c:2]([CH3:1])[nH:12]1)=[O:10]>CO.O.[Na+].O>[CH3:1][c:2]1[c:3]([Cl:4])[c:5]([C:6]#[N:7])[c:8]([C:9](=[O:10])[OH:11])[nH:12]1\"}",
"molecule": {
"id": "m1vbftbnsfts6ci9c35yf1lq",
"inchikey": "DEFNWWLJQNJZAT-UHFFFAOYSA-N",
"smiles": "Cc1[nH]c(C(=O)O)c(C#N)c1Cl"
},
"children": [
{
"id": "cmisc07v8018o5iddlo5gcims",
"routeId": "cmisc07v7018i5idduxl3y84v",
"moleculeId": "rpwfyoobdffumsn8yfi8m5xk",
"parentId": "cmisc07v8018m5iddz059dbhc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rpwfyoobdffumsn8yfi8m5xk",
"inchikey": "RWYMLYKJKIZLGQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]c(C)c(Cl)c1C#N"
},
"children": []
}
]
}
]
}
]
}
}