Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc(CCCN2C(=O)CCC2CCC(Cc2cccc(F)c2)O[Si](C)(C)C(C)(C)C)cc1
InChiKey
DZBBOAWSQOJBOM-UHFFFAOYSA-N
Route Content Hash
813fc0a20d5a3c098ee8e66ae59c0938d8cd924d08b7a518b3a8754ed99acd7f
Route Signature
ea1f80e26c1e03d49aaa17697d665bd3a6a508cd4059b585b72f903268b28b15
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc084g027k5iddk8qwele8",
"signature": "ea1f80e26c1e03d49aaa17697d665bd3a6a508cd4059b585b72f903268b28b15",
"contentHash": "813fc0a20d5a3c098ee8e66ae59c0938d8cd924d08b7a518b3a8754ed99acd7f",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc084g027j5idditman0nk",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00385",
"moleculeId": "ibssxf2tdgyopydhajko5n85",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ibssxf2tdgyopydhajko5n85",
"inchikey": "DZBBOAWSQOJBOM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CCCN2C(=O)CCC2CCC(Cc2cccc(F)c2)O[Si](C)(C)C(C)(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc084h027l5iddm8iklncs",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "ibssxf2tdgyopydhajko5n85",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040259921A1;0265;214168\",\"rsmi\":\"Br[CH2:11][CH2:10][CH2:9][c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:38][cH:37]1.[NH:12]1[C:13](=[O:14])[CH2:15][CH2:16][CH:17]1[CH2:18][CH2:19][CH:20]([CH2:21][c:22]1[cH:23][c:24]([F:25])[cH:26][cH:27][cH:28]1)[O:29][Si:30]([CH3:31])([CH3:32])[C:33]([CH3:34])([CH3:35])[CH3:36]>CCOC(C)=O.CO.C[Si](C)(C)N[Si](C)(C)C.ClCCl.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][CH2:10][CH2:11][N:12]2[C:13](=[O:14])[CH2:15][CH2:16][CH:17]2[CH2:18][CH2:19][CH:20]([CH2:21][c:22]2[cH:23][c:24]([F:25])[cH:26][cH:27][cH:28]2)[O:29][Si:30]([CH3:31])([CH3:32])[C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37][cH:38]1\"}",
"molecule": {
"id": "ibssxf2tdgyopydhajko5n85",
"inchikey": "DZBBOAWSQOJBOM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CCCN2C(=O)CCC2CCC(Cc2cccc(F)c2)O[Si](C)(C)C(C)(C)C)cc1"
},
"children": [
{
"id": "cmisc084h027m5iddkpivts4l",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "b0lx5d0x3h9wm09olhk4b3ny",
"parentId": "cmisc084h027l5iddm8iklncs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040259921A1;0264;214167\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH:9]([CH2:10][CH2:11][CH:12]1[CH2:13][CH2:14][C:15](=[O:16])[NH:17]1)[CH2:18][c:19]1[cH:20][c:21]([F:22])[cH:23][cH:24][cH:25]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH:9]([CH2:10][CH2:11][CH:12]1[CH2:13][CH2:14][C:15](=[O:16])[NH:17]1)[CH2:18][c:19]1[cH:20][c:21]([F:22])[cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "b0lx5d0x3h9wm09olhk4b3ny",
"inchikey": "NNKQTVQXEWLWJP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1)Cc1cccc(F)c1"
},
"children": [
{
"id": "cmisc084i027o5iddizfugvh4",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc084h027m5iddkpivts4l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc084i027p5iddlunj8yy5",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "nku4a01uly63xkeu9kxdqj8d",
"parentId": "cmisc084h027m5iddkpivts4l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040259921A1;0263;214166\",\"rsmi\":\"[O:1]=[C:2]1[CH2:3][CH2:4][CH:5]([CH2:6][CH2:7][C:8](=[O:9])[CH2:10][c:11]2[cH:12][c:13]([F:14])[cH:15][cH:16][cH:17]2)[NH:18]1>B.[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH:5]([CH2:6][CH2:7][CH:8]([OH:9])[CH2:10][c:11]2[cH:12][c:13]([F:14])[cH:15][cH:16][cH:17]2)[NH:18]1\"}",
"molecule": {
"id": "nku4a01uly63xkeu9kxdqj8d",
"inchikey": "YTRBMRZOSVXYNE-UHFFFAOYSA-N",
"smiles": "O=C1CCC(CCC(O)Cc2cccc(F)c2)N1"
},
"children": [
{
"id": "cmisc084i027s5iddzymhqzeg",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "ek5x0dvadxfj1glqd3whq071",
"parentId": "cmisc084i027p5iddlunj8yy5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ek5x0dvadxfj1glqd3whq071",
"inchikey": "GNDPTVGVYYVVOT-UHFFFAOYSA-N",
"smiles": "O=C(CCC1CCC(=O)N1)Cc1cccc(F)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc084i027n5idd366ylq2c",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "xz8i46c1ae2gkgdhggus766b",
"parentId": "cmisc084h027l5iddm8iklncs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040259921A1;0406;214185\",\"rsmi\":\"C=CC[Br:12].O[CH2:11][CH2:10][CH2:9][c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:14][cH:13]1>CC#N.O=C(O)O.O=C(n1ccnc1)n1ccnc1.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][CH2:10][CH2:11][Br:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "xz8i46c1ae2gkgdhggus766b",
"inchikey": "VMHPVAWXMHRICK-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CCCBr)cc1"
},
"children": [
{
"id": "cmisc084i027q5iddw2l4q28y",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "y1emwo6v6wm7e6nvjq60zpr3",
"parentId": "cmisc084i027n5idd366ylq2c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y1emwo6v6wm7e6nvjq60zpr3",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"children": []
},
{
"id": "cmisc084i027r5iddlnvbtgtq",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "e9ps9ev7nuu104ao8mghf8fs",
"parentId": "cmisc084i027n5idd366ylq2c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040259921A1;0405;214184\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([C:9]#[C:10][CH2:11][OH:12])[cH:13][cH:14]1>CCOC(C)=O.CO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][CH2:10][CH2:11][OH:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "e9ps9ev7nuu104ao8mghf8fs",
"inchikey": "ARNGRGQYXABYAT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CCCO)cc1"
},
"children": [
{
"id": "cmisc084i027t5iddkp4dqynw",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "rh7svnehzwkwod311x8kem81",
"parentId": "cmisc084i027r5iddlnvbtgtq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040259921A1;0404;214183\",\"rsmi\":\"I[c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:14][cH:13]1.[CH:9]#[C:10][CH2:11][OH:12]>CC#N.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cu]I>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([C:9]#[C:10][CH2:11][OH:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "rh7svnehzwkwod311x8kem81",
"inchikey": "QFLBWNWKBXCHKS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C#CCO)cc1"
},
"children": [
{
"id": "cmisc084i027u5iddri2viduw",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "wd8ztnjsrnht081f9qbsszn9",
"parentId": "cmisc084i027t5iddkp4dqynw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "TVDSBUOJIPERQY-UHFFFAOYSA-N",
"smiles": "C#CCO"
},
"children": []
},
{
"id": "cmisc084j027v5idd4son2ct4",
"routeId": "cmisc084g027k5iddk8qwele8",
"moleculeId": "jmkah9ydy1xmbphym10ctrhh",
"parentId": "cmisc084i027t5iddkp4dqynw",
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"template": null,
"metadata": null,
"molecule": {
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"smiles": "COC(=O)c1ccc(I)cc1"
},
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}
]
}
]
}
]
}
]
}
}