Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCNc2nc3ccccc3o2)c1
InChiKey
KXPTVMBQBCWSBJ-UHFFFAOYSA-N
Route Signature
b2b6aef41b5ce0df1e5aa381e8a75629761220dc6bd43dd1f7e95e2c4422f33c
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6aea8bebbffdb943c3dfbcab",
"signature": "b2b6aef41b5ce0df1e5aa381e8a75629761220dc6bd43dd1f7e95e2c4422f33c",
"contentHash": "d98c1bbe881ab5fe08cd518e72fabfc4dcbd0a46a36c29dd3905159eb90592a1",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_5e1a116d15f772b4500df6da",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00397",
"moleculeId": "sa_49c4dac8108f82a053c4a619",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCNc2nc3ccccc3o2)c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_49c4dac8108f82a053c4a619",
"inchikey": "KXPTVMBQBCWSBJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCNc2nc3ccccc3o2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13180",
"routeId": "sa_6aea8bebbffdb943c3dfbcab",
"moleculeId": "sa_49c4dac8108f82a053c4a619",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_49c4dac8108f82a053c4a619",
"inchikey": "KXPTVMBQBCWSBJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCNc2nc3ccccc3o2)c1"
},
"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCNc2nc3ccccc3o2)c1",
"reactionStepId": "sa_a891bd4559caf69442ce796a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06653334B1;;628061\",\"rsmi\":\"Cl[c:19]1[n:20][c:21]2[c:22]([cH:23][cH:24][cH:25][cH:26]2)[o:27]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][NH2:18])[cH:28][cH:29][cH:30]1>C1CCOC1.CCN(C(C)C)C(C)C.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][NH:18][c:19]2[n:20][c:21]3[c:22]([cH:23][cH:24][cH:25][cH:26]3)[o:27]2)[cH:28][cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"Cl[c:19]1[n:20][c:21]2[c:22]([cH:23][cH:24][cH:25][cH:26]2)[o:27]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][NH2:18])[cH:28][cH:29][cH:30]1>C1CCOC1.CCN(C(C)C)C(C)C.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][NH:18][c:19]2[n:20][c:21]3[c:22]([cH:23][cH:24][cH:25][cH:26]3)[o:27]2)[cH:28][cH:29][cH:30]1\"}",
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"reactionHash": "3cbc415e41b46501cad624b0c4fb710a8f1a0c83e3251faf73a5b4189b4c208d"
},
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"moleculeId": "sa_be12fac1053796bf8a7f44eb",
"parentId": "13180",
"isLeaf": true,
"molecule": {
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"inchikey": "BBVQDWDBTWSGHQ-UHFFFAOYSA-N",
"smiles": "Clc1nc2ccccc2o1"
},
"smiles": "Clc1nc2ccccc2o1",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "13182",
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"molecule": {
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"inchikey": "NHUQJNCDJKKNDE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCN)c1"
},
"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCN)c1",
"reactionStepId": "sa_7f5d0985e4c35450c4e20cf8",
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"reactionStep": {
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"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1"
},
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"reactionStepId": "sa_eca480a5fdb1c8961242ae4b",
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"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCOS(C)(=O)=O)c1"
},
"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCOS(C)(=O)=O)c1",
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{
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{
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