Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc4c(C=O)c[nH]c4cc3Cl)cc2)C1
InChiKey
JUBMIRIVEXWQHC-UHFFFAOYSA-N
Route Content Hash
5185b1a6f69f7bf9aa0c42804188fb1f6644afc842ba8a071a898ccfd51e31c9
Route Signature
042f674a93458df32b18607942fe2fb275a06fa4700cd32a73b77b22986aafe2
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": "cmisbzwtg00j2zfddbnuii8rt",
"signature": "042f674a93458df32b18607942fe2fb275a06fa4700cd32a73b77b22986aafe2",
"contentHash": "5185b1a6f69f7bf9aa0c42804188fb1f6644afc842ba8a071a898ccfd51e31c9",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwtg00j1zfddcasy59mt",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-02423",
"moleculeId": "okgc3yldqzoplzql0m2yq9hg",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "okgc3yldqzoplzql0m2yq9hg",
"inchikey": "JUBMIRIVEXWQHC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc4c(C=O)c[nH]c4cc3Cl)cc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwth00j3zfdd336f6g65",
"routeId": "cmisbzwtg00j2zfddbnuii8rt",
"moleculeId": "okgc3yldqzoplzql0m2yq9hg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0784;1821843\",\"rsmi\":\"Br[c:16]1[c:17]([Cl:18])[cH:19][c:20]2[nH:21][cH:22][c:23]([CH:24]=[O:25])[c:26]2[cH:27]1.CC1(C)COB([c:15]2[cH:14][cH:13][c:12]([CH:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:30]3)[cH:29][cH:28]2)OC1>CCO.Cc1ccccc1.Cl[Pd]Cl.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([c:12]2[cH:13][cH:14][c:15](-[c:16]3[c:17]([Cl:18])[cH:19][c:20]4[nH:21][cH:22][c:23]([CH:24]=[O:25])[c:26]4[cH:27]3)[cH:28][cH:29]2)[CH2:30]1\"}",
"molecule": {
"id": "okgc3yldqzoplzql0m2yq9hg",
"inchikey": "JUBMIRIVEXWQHC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc4c(C=O)c[nH]c4cc3Cl)cc2)C1"
},
"children": [
{
"id": "cmisbzwth00j4zfddfgidmm2i",
"routeId": "cmisbzwtg00j2zfddbnuii8rt",
"moleculeId": "ued7hnj3rbht6v73p3hf9wle",
"parentId": "cmisbzwth00j3zfdd336f6g65",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0782;1821842\",\"rsmi\":\"Br[c:7]1[cH:8][cH:9][c:10]([CH:11]2[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22]2)[cH:23][cH:24]1.CC1(C)COB([B:6]2[O:5][CH2:4][C:2]([CH3:1])([CH3:3])[CH2:26][O:25]2)OC1>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][B:6]([c:7]2[cH:8][cH:9][c:10]([CH:11]3[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22]3)[cH:23][cH:24]2)[O:25][CH2:26]1\"}",
"molecule": {
"id": "ued7hnj3rbht6v73p3hf9wle",
"inchikey": "HABUFMBLZJDUQT-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(c2ccc(C3CCN(C(=O)OC(C)(C)C)C3)cc2)OC1"
},
"children": [
{
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"moleculeId": "jn1n5qesiyxfooplcfnjyeiy",
"parentId": "cmisbzwth00j4zfddfgidmm2i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0781;1821841\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][CH:11]([c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][cH:18]2)[CH2:19]1>C1CCOC1.CCN(CC)CC.Cl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][cH:18]2)[CH2:19]1\"}",
"molecule": {
"id": "jn1n5qesiyxfooplcfnjyeiy",
"inchikey": "NFTKVQYDQFSNHQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(c2ccc(Br)cc2)C1"
},
"children": [
{
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"moleculeId": "ntlxfy8rvx93kzywnz90wxcq",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "HXTSCISDZDBQEK-UHFFFAOYSA-N",
"smiles": "Brc1ccc(C2CCNC2)cc1"
},
"children": []
},
{
"id": "cmisbzwti00jbzfddg4btuocs",
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"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzwth00j6zfddsnd2l4nk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
}
]
},
{
"id": "cmisbzwth00j7zfddvp2nzcif",
"routeId": "cmisbzwtg00j2zfddbnuii8rt",
"moleculeId": "z91artcfk1nvje41uudiotnw",
"parentId": "cmisbzwth00j4zfddfgidmm2i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z91artcfk1nvje41uudiotnw",
"inchikey": "MDNDJMCSXOXBFZ-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(B2OCC(C)(C)CO2)OC1"
},
"children": []
}
]
},
{
"id": "cmisbzwth00j5zfdd5t2140mb",
"routeId": "cmisbzwtg00j2zfddbnuii8rt",
"moleculeId": "yhbm0l1una79b43owryyyg75",
"parentId": "cmisbzwth00j3zfdd336f6g65",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0687;1821783\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([Br:11])[cH:12][c:13]12>O.O=P(Cl)(Cl)Cl.[Na+].O>[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([Br:11])[cH:12][c:13]12\"}",
"molecule": {
"id": "yhbm0l1una79b43owryyyg75",
"inchikey": "ISNMSGBNFQGRLG-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(Cl)c(Br)cc12"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisbzwti00j9zfdddi7cr7vb",
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"moleculeId": "sjn708tq2s8wkdflm02hvwcl",
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"template": null,
"metadata": null,
"molecule": {
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"inchikey": "SMZUROGBNBCCPT-UHFFFAOYSA-N",
"smiles": "Clc1cc2[nH]ccc2cc1Br"
},
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}
]
}
]
}
}