Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C2=NNC(=O)CC2)c1
InChiKey
VRURQOFXQLLBNT-UHFFFAOYSA-N
Route Signature
b9beca9d2c1abaffae50b47313b27550fbb43665a08809f42eef6dc58f187fd4
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0354c405698452cf95199dd1",
"signature": "b9beca9d2c1abaffae50b47313b27550fbb43665a08809f42eef6dc58f187fd4",
"contentHash": "d4f0eda2c91c8b3a2d247ef4867432ad0ee0421afdf3de0d2160f7472ea28e20",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_5a10725c855b6b3cbb258ddf",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00183",
"moleculeId": "sa_fe5e0cd8b6e054d3e9a88c58",
"smiles": "CC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C2=NNC(=O)CC2)c1",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_fe5e0cd8b6e054d3e9a88c58",
"inchikey": "VRURQOFXQLLBNT-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C2=NNC(=O)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12680",
"routeId": "sa_0354c405698452cf95199dd1",
"moleculeId": "sa_fe5e0cd8b6e054d3e9a88c58",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fe5e0cd8b6e054d3e9a88c58",
"inchikey": "VRURQOFXQLLBNT-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C2=NNC(=O)CC2)c1"
},
"smiles": "CC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C2=NNC(=O)CC2)c1",
"reactionStepId": "sa_ced3da4e8da5193f9f65f3fd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04111936;;45713\",\"rsmi\":\"CO[C:11](=[O:12])[CH2:13][CH2:14][C:8](=O)[c:7]1[cH:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[cH:27][cH:26][c:15]1[O:16][CH2:17][CH:18]([OH:19])[CH2:20][NH:21][C:22]([CH3:23])([CH3:24])[CH3:25].[NH2:9][NH2:10]>CC(=O)O.O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([C:8]2=[N:9][NH:10][C:11](=[O:12])[CH2:13][CH2:14]2)[c:15]([O:16][CH2:17][CH:18]([OH:19])[CH2:20][NH:21][C:22]([CH3:23])([CH3:24])[CH3:25])[cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"CO[C:11](=[O:12])[CH2:13][CH2:14][C:8](=O)[c:7]1[cH:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[cH:27][cH:26][c:15]1[O:16][CH2:17][CH:18]([OH:19])[CH2:20][NH:21][C:22]([CH3:23])([CH3:24])[CH3:25].[NH2:9][NH2:10]>CC(=O)O.O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([C:8]2=[N:9][NH:10][C:11](=[O:12])[CH2:13][CH2:14]2)[c:15]([O:16][CH2:17][CH:18]([OH:19])[CH2:20][NH:21][C:22]([CH3:23])([CH3:24])[CH3:25])[cH:26][cH:27]1\"}",
"reactionStep": {
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"reactionHash": "ad5a794a2b7e7aac0a94d2ad2e7f2c7a8544e8859f593651b759e6cb47f3b8d2"
},
"children": [
{
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"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "12680",
"isLeaf": true,
"molecule": {
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"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
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"moleculeId": "sa_a0ec4c9de8f0d5ced3d7862a",
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"molecule": {
"id": "sa_a0ec4c9de8f0d5ced3d7862a",
"inchikey": "UCYWFUHZIODOJF-UHFFFAOYSA-N",
"smiles": "COC(=O)CCC(=O)c1cc(NC(C)=O)ccc1OCC(O)CNC(C)(C)C"
},
"smiles": "COC(=O)CCC(=O)c1cc(NC(C)=O)ccc1OCC(O)CNC(C)(C)C",
"reactionStepId": "sa_0d1f7c13820c88d33c2e3ea3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04111936;;45712\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][CH:13]2[O:14][CH2:15]2)[cH:21][cH:22][c:23]([NH:24][C:25]([CH3:26])=[O:27])[cH:28]1.[NH2:16][C:17]([CH3:18])([CH3:19])[CH3:20]>CO>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][CH:13]([OH:14])[CH2:15][NH:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22][c:23]([NH:24][C:25]([CH3:26])=[O:27])[cH:28]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][CH:13]2[O:14][CH2:15]2)[cH:21][cH:22][c:23]([NH:24][C:25]([CH3:26])=[O:27])[cH:28]1.[NH2:16][C:17]([CH3:18])([CH3:19])[CH3:20]>CO>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][CH:13]([OH:14])[CH2:15][NH:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22][c:23]([NH:24][C:25]([CH3:26])=[O:27])[cH:28]1\"}",
"reactionStep": {
"id": "sa_0d1f7c13820c88d33c2e3ea3",
"reactionHash": "88e07945197cd671ac503607d1fcc58db4ca1fdf2cc213403ba78e39c55c19b9"
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"children": [
{
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"routeId": "sa_0354c405698452cf95199dd1",
"moleculeId": "sa_978f10d05f934bb4117e52c9",
"parentId": "12682",
"isLeaf": false,
"molecule": {
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"inchikey": "UFRYJOHGQNNZTH-UHFFFAOYSA-N",
"smiles": "COC(=O)CCC(=O)c1cc(NC(C)=O)ccc1OCC1CO1"
},
"smiles": "COC(=O)CCC(=O)c1cc(NC(C)=O)ccc1OCC1CO1",
"reactionStepId": "sa_4247766a9145514a0f617e85",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04111936;;45711\",\"rsmi\":\"Br[CH2:12][CH:13]1[CH2:14][O:15]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([OH:11])[cH:16][cH:17][c:18]([NH:19][C:20]([CH3:21])=[O:22])[cH:23]1>CCC(C)=O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][CH:13]2[CH2:14][O:15]2)[cH:16][cH:17][c:18]([NH:19][C:20]([CH3:21])=[O:22])[cH:23]1\"},\"mapped_reaction_smiles\":\"Br[CH2:12][CH:13]1[CH2:14][O:15]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([OH:11])[cH:16][cH:17][c:18]([NH:19][C:20]([CH3:21])=[O:22])[cH:23]1>CCC(C)=O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][CH:13]2[CH2:14][O:15]2)[cH:16][cH:17][c:18]([NH:19][C:20]([CH3:21])=[O:22])[cH:23]1\"}",
"reactionStep": {
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"reactionHash": "799f1ac053b3fd346e0e93d387a14df81c3d0bc5cb025636384c256fdd5dd0f4"
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"children": [
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"moleculeId": "sa_deaa43fea342e99a5aa08bc3",
"parentId": "12683",
"isLeaf": true,
"molecule": {
"id": "sa_deaa43fea342e99a5aa08bc3",
"inchikey": "GKIPXFAANLTWBM-UHFFFAOYSA-N",
"smiles": "BrCC1CO1"
},
"smiles": "BrCC1CO1",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "12685",
"routeId": "sa_0354c405698452cf95199dd1",
"moleculeId": "sa_7d67fc691c28d39c2a2f2585",
"parentId": "12683",
"isLeaf": false,
"molecule": {
"id": "sa_7d67fc691c28d39c2a2f2585",
"inchikey": "LVHWYFLZVALMGD-UHFFFAOYSA-N",
"smiles": "COC(=O)CCC(=O)c1cc(NC(C)=O)ccc1O"
},
"smiles": "COC(=O)CCC(=O)c1cc(NC(C)=O)ccc1O",
"reactionStepId": "sa_176eace6b20715e6d8520d4d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04111936;;45710\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([OH:11])[cH:12][cH:13][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:19]1>Cl>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([OH:11])[cH:12][cH:13][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:19]1\"},\"mapped_reaction_smiles\":\"O[CH3:1].[OH:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([OH:11])[cH:12][cH:13][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:19]1>Cl>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([OH:11])[cH:12][cH:13][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:19]1\"}",
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"molecule": {
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"smiles": "CO"
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"smiles": "CO",
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{
"id": "12687",
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"molecule": {
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"inchikey": "PFGWKMQUMPPXDZ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ccc(O)c(C(=O)CCC(=O)O)c1"
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"smiles": "CC(=O)Nc1ccc(O)c(C(=O)CCC(=O)O)c1",
"reactionStepId": "sa_cf0a5df54530d1e88b12a0f2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04111936;;45709\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[CH2:10][CH2:11][C:12](=[O:13])[OH:14])[c:15]([OH:16])[cH:17][cH:18]1>[Na+].O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[CH2:10][CH2:11][C:12](=[O:13])[OH:14])[c:15]([OH:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[CH2:10][CH2:11][C:12](=[O:13])[OH:14])[c:15]([OH:16])[cH:17][cH:18]1>[Na+].O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[CH2:10][CH2:11][C:12](=[O:13])[OH:14])[c:15]([OH:16])[cH:17][cH:18]1\"}",
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"children": [
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"molecule": {
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"smiles": "Nc1ccc(O)c(C(=O)CCC(=O)O)c1",
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"metadata": "{\"annotations\":{\"ID\":\"US04111936;;45708\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([C:5](=[O:6])[CH2:7][CH2:8][C:9](=[O:10])[OH:11])[c:12]([OH:13])[cH:14][cH:15]1>O.N.O>[NH2:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[CH2:7][CH2:8][C:9](=[O:10])[OH:11])[c:12]([OH:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([C:5](=[O:6])[CH2:7][CH2:8][C:9](=[O:10])[OH:11])[c:12]([OH:13])[cH:14][cH:15]1>O.N.O>[NH2:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[CH2:7][CH2:8][C:9](=[O:10])[OH:11])[c:12]([OH:13])[cH:14][cH:15]1\"}",
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"smiles": "O=C(O)CCC(=O)c1cc([N+](=O)[O-])ccc1O",
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{
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{
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]
}
}