Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(-c4nnc5cc(I)ccn45)nc23)CC1
InChiKey
VLAUYSYSMHRXLU-UHFFFAOYSA-N
Route Signature
9ba8260cd1e01292f76461e945ac228a77f1275f181509d40e214d481ae6fefd
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b9dc6fef2d18afe4ebcca0a1",
"signature": "9ba8260cd1e01292f76461e945ac228a77f1275f181509d40e214d481ae6fefd",
"contentHash": "115d4426e61250d37ad28ebed9f9c71fd7078dbcb80c6c387bce614938e5767c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_5cfaf17ccde7301773d1246b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00880",
"moleculeId": "sa_3a0c0747db8dfe66b9f40899",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(-c4nnc5cc(I)ccn45)nc23)CC1",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3a0c0747db8dfe66b9f40899",
"inchikey": "VLAUYSYSMHRXLU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(-c4nnc5cc(I)ccn45)nc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13854",
"routeId": "sa_b9dc6fef2d18afe4ebcca0a1",
"moleculeId": "sa_3a0c0747db8dfe66b9f40899",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "VLAUYSYSMHRXLU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(-c4nnc5cc(I)ccn45)nc23)CC1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(-c4nnc5cc(I)ccn45)nc23)CC1",
"reactionStepId": "sa_4ef827853bfc6d435fe5623e",
"template": null,
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"reactionStep": {
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"parentId": "13854",
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"molecule": {
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"inchikey": "KHPZYJFGAYCVIZ-OCSSWDANSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(/C=N/Nc4cc(I)ccn4)nc23)CC1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(/C=N/Nc4cc(I)ccn4)nc23)CC1",
"reactionStepId": "sa_8fae352a1b83bdaa8f476687",
"template": null,
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"reactionStep": {
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"reactionHash": "8a474f601248697697579112a81e504b917d32fb791233c4041085181d89ca82"
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"children": [
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"moleculeId": "sa_0b72e5a73e31d642fc932baa",
"parentId": "13855",
"isLeaf": false,
"molecule": {
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},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(C=O)nc23)CC1",
"reactionStepId": "sa_3d7917b8e143224c77b293c8",
"template": null,
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"reactionStep": {
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"reactionHash": "31e727fc037adb2297dd2dfc22140c9b9503471c70078d7b3d876a5a64036013"
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{
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"moleculeId": "sa_2425e5c91e73055800b34c43",
"parentId": "13856",
"isLeaf": false,
"molecule": {
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"inchikey": "XLFBIZFCFLBRAV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(C(O)CO)nc23)CC1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(C(O)CO)nc23)CC1",
"reactionStepId": "sa_0d4ceec688113771c6383b0f",
"template": null,
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"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(C4COC(C)(C)O4)nc23)CC1"
},
"smiles": "CC(C)(C)OC(=O)NCC1CCN(c2cccc3ccc(C4COC(C)(C)O4)nc23)CC1",
"reactionStepId": "sa_fff27e324115590f4c3caa85",
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"metadata": "{\"annotations\":{\"ID\":\"US20140045835A1;0207;1485923\",\"rsmi\":\"Br[c:14]1[c:15]2[n:16][c:17]([CH:18]3[CH2:19][O:20][C:21]([CH3:22])([CH3:23])[O:24]3)[cH:25][cH:26][c:27]2[cH:28][cH:29][cH:30]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:31][CH2:32]1>CC(=O)O.CC(=O)O.Cc1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:14]2[c:15]3[n:16][c:17]([CH:18]4[CH2:19][O:20][C:21]([CH3:22])([CH3:23])[O:24]4)[cH:25][cH:26][c:27]3[cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1\"},\"mapped_reaction_smiles\":\"Br[c:14]1[c:15]2[n:16][c:17]([CH:18]3[CH2:19][O:20][C:21]([CH3:22])([CH3:23])[O:24]3)[cH:25][cH:26][c:27]2[cH:28][cH:29][cH:30]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:31][CH2:32]1>CC(=O)O.CC(=O)O.Cc1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([c:14]2[c:15]3[n:16][c:17]([CH:18]4[CH2:19][O:20][C:21]([CH3:22])([CH3:23])[O:24]4)[cH:25][cH:26][c:27]3[cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1\"}",
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{
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{
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},
{
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"smiles": "NNc1cc(I)ccn1"
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}
}