Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCC[C@@H]3N)cc3c2C(=O)NC3)c1
InChiKey
ZBJMLPUPNJBUBV-LSDHHAIUSA-N
Route Content Hash
b3d6f79d91bcb14bd130d76cdb4c0ced44a22821e873c978e645a4a4d05da3a6
Route Signature
76a27be9f3dc219eeee3289f68e32c3129db656df7335141421965bb36487b61
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ahi026n7qddaw3lyq4f",
"signature": "76a27be9f3dc219eeee3289f68e32c3129db656df7335141421965bb36487b61",
"contentHash": "b3d6f79d91bcb14bd130d76cdb4c0ced44a22821e873c978e645a4a4d05da3a6",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ahi026m7qddthh8mfjk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00524",
"moleculeId": "zmoulay4ti6fsr1i9j4scnzw",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zmoulay4ti6fsr1i9j4scnzw",
"inchikey": "ZBJMLPUPNJBUBV-LSDHHAIUSA-N",
"smiles": "CS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCC[C@@H]3N)cc3c2C(=O)NC3)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ahj026o7qddo0sjv2tq",
"routeId": "cmisc0ahi026n7qddaw3lyq4f",
"moleculeId": "zmoulay4ti6fsr1i9j4scnzw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336964A1;0527;1791453\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:20][C@@H:19]1[C@H:15]([NH:14][c:13]2[n:12][c:11]([NH:10][c:9]3[cH:8][cH:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:28]3)[c:23]3[c:22]([cH:21]2)[CH2:27][NH:26][C:24]3=[O:25])[CH2:16][CH2:17][CH2:18]1>CC(=O)O.Cl>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]([NH:10][c:11]2[n:12][c:13]([NH:14][C@@H:15]3[CH2:16][CH2:17][CH2:18][C@@H:19]3[NH2:20])[cH:21][c:22]3[c:23]2[C:24](=[O:25])[NH:26][CH2:27]3)[cH:28]1\"}",
"molecule": {
"id": "zmoulay4ti6fsr1i9j4scnzw",
"inchikey": "ZBJMLPUPNJBUBV-LSDHHAIUSA-N",
"smiles": "CS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCC[C@@H]3N)cc3c2C(=O)NC3)c1"
},
"children": [
{
"id": "cmisc0ahj026p7qddcwfiz7ep",
"routeId": "cmisc0ahi026n7qddaw3lyq4f",
"moleculeId": "sbq95794zml9lp5dlo5xj4d9",
"parentId": "cmisc0ahj026o7qddo0sjv2tq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336964A1;0526;1791452\",\"rsmi\":\"CO[C:19]([c:18]1[c:17]([C:22]#[N:21])[cH:16][c:15]([NH:14][C@H:13]2[C@@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:10][CH2:11][CH2:12]2)[n:35][c:23]1[NH:24][c:25]1[cH:26][c:27]([S:28]([CH3:29])(=[O:30])=[O:31])[cH:32][cH:33][cH:34]1)=[O:20]>CC(=O)O.CO.O.O.[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][CH2:12][C@H:13]1[NH:14][c:15]1[cH:16][c:17]2[c:18]([c:23]([NH:24][c:25]3[cH:26][c:27]([S:28]([CH3:29])(=[O:30])=[O:31])[cH:32][cH:33][cH:34]3)[n:35]1)[C:19](=[O:20])[NH:21][CH2:22]2\"}",
"molecule": {
"id": "sbq95794zml9lp5dlo5xj4d9",
"inchikey": "DFQQEZXGFPBOEN-MSOLQXFVSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1Nc1cc2c(c(Nc3cccc(S(C)(=O)=O)c3)n1)C(=O)NC2"
},
"children": [
{
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"routeId": "cmisc0ahi026n7qddaw3lyq4f",
"moleculeId": "s9jy0m7nynsmlqhr9ae9isu7",
"parentId": "cmisc0ahj026p7qddcwfiz7ep",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336964A1;0524;1791451\",\"rsmi\":\"Cl[c:19]1[n:18][c:6]([NH:7][c:8]2[cH:9][c:10]([S:11]([CH3:12])(=[O:13])=[O:14])[cH:15][cH:16][cH:17]2)[c:5]([C:3]([O:2][CH3:1])=[O:4])[c:35]([C:36]#[N:37])[cH:34]1.[NH2:20][C@@H:21]1[CH2:22][CH2:23][CH2:24][C@@H:25]1[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>CCN(CC)CC.CN(C)C=O.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[cH:9][c:10]([S:11]([CH3:12])(=[O:13])=[O:14])[cH:15][cH:16][cH:17]2)[n:18][c:19]([NH:20][C@@H:21]2[CH2:22][CH2:23][CH2:24][C@@H:25]2[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34][c:35]1[C:36]#[N:37]\"}",
"molecule": {
"id": "s9jy0m7nynsmlqhr9ae9isu7",
"inchikey": "BZAGBGMOQOXDMJ-MOPGFXCFSA-N",
"smiles": "COC(=O)c1c(C#N)cc(N[C@@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)nc1Nc1cccc(S(C)(=O)=O)c1"
},
"children": [
{
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"routeId": "cmisc0ahi026n7qddaw3lyq4f",
"moleculeId": "w4oshp4m4tqi8kn3leog2ci9",
"parentId": "cmisc0ahj026q7qddziq505nv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w4oshp4m4tqi8kn3leog2ci9",
"inchikey": "PAXDIBGWURAVIH-SFYZADRCSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1N"
},
"children": []
},
{
"id": "cmisc0ahj026s7qddtzc25wya",
"routeId": "cmisc0ahi026n7qddaw3lyq4f",
"moleculeId": "p5i6f3efb5tkwl5ir1bodtv4",
"parentId": "cmisc0ahj026q7qddziq505nv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336964A1;0515;1791447\",\"rsmi\":\"Clc1cccc(C(O[OH:14])=[O:13])c1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[cH:9][c:10]([S:11][CH3:12])[cH:15][cH:16][cH:17]2)[n:18][c:19]([Cl:20])[cH:21][c:22]1[C:23]#[N:24]>CN(C)C=O.O=S(O)(O)=S.[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[cH:9][c:10]([S:11]([CH3:12])(=[O:13])=[O:14])[cH:15][cH:16][cH:17]2)[n:18][c:19]([Cl:20])[cH:21][c:22]1[C:23]#[N:24]\"}",
"molecule": {
"id": "p5i6f3efb5tkwl5ir1bodtv4",
"inchikey": "DQGAVRYEMBJPJQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(C#N)cc(Cl)nc1Nc1cccc(S(C)(=O)=O)c1"
},
"children": [
{
"id": "cmisc0ahk026t7qddrj7nqsf3",
"routeId": "cmisc0ahi026n7qddaw3lyq4f",
"moleculeId": "r3foin1u1e0h92rocsedoh3u",
"parentId": "cmisc0ahj026s7qddtzc25wya",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336964A1;0514;1791446\",\"rsmi\":\"Cl[c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[c:20]([C:21]#[N:22])[cH:19][c:17]([Cl:18])[n:16]1.[NH2:7][c:8]1[cH:9][c:10]([S:11][CH3:12])[cH:13][cH:14][cH:15]1>CC#N.CCN(C(C)C)C(C)C.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[cH:9][c:10]([S:11][CH3:12])[cH:13][cH:14][cH:15]2)[n:16][c:17]([Cl:18])[cH:19][c:20]1[C:21]#[N:22]\"}",
"molecule": {
"id": "r3foin1u1e0h92rocsedoh3u",
"inchikey": "QUFTWTKIISNQDB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(C#N)cc(Cl)nc1Nc1cccc(SC)c1"
},
"children": [
{
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"molecule": {
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"inchikey": "WJDCXNRZNHAEMV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(C#N)cc(Cl)nc1Cl"
},
"children": []
},
{
"id": "cmisc0ahk026w7qdd2qft28ba",
"routeId": "cmisc0ahi026n7qddaw3lyq4f",
"moleculeId": "ohthyk8q6hs6c8zpejfeilac",
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"molecule": {
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"inchikey": "KCHLDNLIJVSRPK-UHFFFAOYSA-N",
"smiles": "CSc1cccc(N)c1"
},
"children": []
}
]
},
{
"id": "cmisc0ahk026u7qddi8j8ugyi",
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"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
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"reactionHash": null,
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"molecule": {
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"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
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}
]
}
]
}
]
}
]
}
}