Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1)[C@@H](C)CC
InChiKey
BLEGCTAGRRWPPW-ZTOMLWHTSA-N
Route Signature
a1b480888339ff0661146707ea9162965b48fb79047368b370baace623c2669e
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_52d011fe826306b7829d274e",
"signature": "a1b480888339ff0661146707ea9162965b48fb79047368b370baace623c2669e",
"contentHash": "fb2b10cdd059d331f4271014076faf27cf57c2d74b395d4b8992b383e8c04126",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_5217eed91d2ddeb6615ece4e",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01271",
"moleculeId": "sa_4dc9bde44c572fd5dd6e4aef",
"smiles": "CCCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1)[C@@H](C)CC",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4dc9bde44c572fd5dd6e4aef",
"inchikey": "BLEGCTAGRRWPPW-ZTOMLWHTSA-N",
"smiles": "CCCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1)[C@@H](C)CC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "5383",
"routeId": "sa_52d011fe826306b7829d274e",
"moleculeId": "sa_4dc9bde44c572fd5dd6e4aef",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4dc9bde44c572fd5dd6e4aef",
"inchikey": "BLEGCTAGRRWPPW-ZTOMLWHTSA-N",
"smiles": "CCCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1)[C@@H](C)CC"
},
"smiles": "CCCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1)[C@@H](C)CC",
"reactionStepId": "sa_6426308978c904e08761d7e7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06277849B1;;524267\",\"rsmi\":\"Cl[S:5]([CH2:4][CH2:3][CH2:2][CH3:1])(=[O:6])=[O:7].[NH2:8][C@H:9]([C:10](=[O:11])[NH:12][CH2:13][CH2:14][c:15]1[cH:16][c:17]([O:18][CH3:19])[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][c:27]3[cH:28][cH:29][cH:30][cH:31][c:32]23)[cH:33][cH:34]1)[C@@H:35]([CH3:36])[CH2:37][CH3:38]>C1COCCO1.CCN(CC)CC.O>[CH3:1][CH2:2][CH2:3][CH2:4][S:5](=[O:6])(=[O:7])[NH:8][C@H:9]([C:10](=[O:11])[NH:12][CH2:13][CH2:14][c:15]1[cH:16][c:17]([O:18][CH3:19])[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][c:27]3[cH:28][cH:29][cH:30][cH:31][c:32]23)[cH:33][cH:34]1)[C@@H:35]([CH3:36])[CH2:37][CH3:38]\"},\"mapped_reaction_smiles\":\"Cl[S:5]([CH2:4][CH2:3][CH2:2][CH3:1])(=[O:6])=[O:7].[NH2:8][C@H:9]([C:10](=[O:11])[NH:12][CH2:13][CH2:14][c:15]1[cH:16][c:17]([O:18][CH3:19])[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][c:27]3[cH:28][cH:29][cH:30][cH:31][c:32]23)[cH:33][cH:34]1)[C@@H:35]([CH3:36])[CH2:37][CH3:38]>C1COCCO1.CCN(CC)CC.O>[CH3:1][CH2:2][CH2:3][CH2:4][S:5](=[O:6])(=[O:7])[NH:8][C@H:9]([C:10](=[O:11])[NH:12][CH2:13][CH2:14][c:15]1[cH:16][c:17]([O:18][CH3:19])[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][c:27]3[cH:28][cH:29][cH:30][cH:31][c:32]23)[cH:33][cH:34]1)[C@@H:35]([CH3:36])[CH2:37][CH3:38]\"}",
"reactionStep": {
"id": "sa_6426308978c904e08761d7e7",
"reactionHash": "e8e79d7c9013acb679d23e4b3002a8d8d29e4891d22681382454d0bc73b2f63b"
},
"children": [
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"moleculeId": "sa_0e85df5b4abf4aa6d46fa2f0",
"parentId": "5383",
"isLeaf": false,
"molecule": {
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"inchikey": "NVESMZXJFHXOHR-BVZFJXPGSA-N",
"smiles": "CC[C@H](C)[C@H](N)C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1"
},
"smiles": "CC[C@H](C)[C@H](N)C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1",
"reactionStepId": "sa_8e4df27d68673ee192c6d212",
"template": null,
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"reactionStep": {
"id": "sa_8e4df27d68673ee192c6d212",
"reactionHash": "a25a5b0311d3c527a51055dc02b48b034c023a399d387c3dfa724248f331c42f"
},
"children": [
{
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"routeId": "sa_52d011fe826306b7829d274e",
"moleculeId": "sa_5d2bd9208aa5ad876f8b2653",
"parentId": "5384",
"isLeaf": false,
"molecule": {
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"inchikey": "VTIJNWXKZCEIEF-KMRXNPHXSA-N",
"smiles": "CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1"
},
"smiles": "CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1",
"reactionStepId": "sa_1cbc278b69f57283b76c02c0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06277849B1;;524275\",\"rsmi\":\"O[C:14]([C@H:5]([C@H:3]([CH2:2][CH3:1])[CH3:4])[NH:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])=[O:15].[NH2:16][CH2:17][CH2:18][c:19]1[cH:20][c:21]([O:22][CH3:23])[c:24]([O:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]23)[cH:37][cH:38]1>CCN(C(C)C)C(C)C.CN(C)C=O.CN(C)[P+](N(C)C)(N(C)C)n1nnc2ccccc21.F[PH](F)(F)(F)(F)F.O>[CH3:1][CH2:2][C@H:3]([CH3:4])[C@H:5]([NH:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[C:14](=[O:15])[NH:16][CH2:17][CH2:18][c:19]1[cH:20][c:21]([O:22][CH3:23])[c:24]([O:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]23)[cH:37][cH:38]1\"},\"mapped_reaction_smiles\":\"O[C:14]([C@H:5]([C@H:3]([CH2:2][CH3:1])[CH3:4])[NH:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])=[O:15].[NH2:16][CH2:17][CH2:18][c:19]1[cH:20][c:21]([O:22][CH3:23])[c:24]([O:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]23)[cH:37][cH:38]1>CCN(C(C)C)C(C)C.CN(C)C=O.CN(C)[P+](N(C)C)(N(C)C)n1nnc2ccccc21.F[PH](F)(F)(F)(F)F.O>[CH3:1][CH2:2][C@H:3]([CH3:4])[C@H:5]([NH:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[C:14](=[O:15])[NH:16][CH2:17][CH2:18][c:19]1[cH:20][c:21]([O:22][CH3:23])[c:24]([O:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]23)[cH:37][cH:38]1\"}",
"reactionStep": {
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"molecule": {
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"inchikey": "QJCNLJWUIOIMMF-YUMQZZPRSA-N",
"smiles": "CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O"
},
"smiles": "CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O",
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"template": null,
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{
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"smiles": "COc1cc(CCN)ccc1OCc1cccc2ccccc12"
},
"smiles": "COc1cc(CCN)ccc1OCc1cccc2ccccc12",
"reactionStepId": "sa_14e043f3d1bd4aea5b37d7ff",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06277849B1;;524274\",\"rsmi\":\"O=[N+:22]([O-])[CH:21]=[CH:20][c:19]1[cH:18][cH:17][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[c:3]([O:2][CH3:1])[cH:23]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[cH:17][cH:18][c:19]([CH2:20][CH2:21][NH2:22])[cH:23]1\"},\"mapped_reaction_smiles\":\"O=[N+:22]([O-])[CH:21]=[CH:20][c:19]1[cH:18][cH:17][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[c:3]([O:2][CH3:1])[cH:23]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[cH:17][cH:18][c:19]([CH2:20][CH2:21][NH2:22])[cH:23]1\"}",
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"smiles": "COc1cc(C=C[N+](=O)[O-])ccc1OCc1cccc2ccccc12"
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"smiles": "COc1cc(C=C[N+](=O)[O-])ccc1OCc1cccc2ccccc12",
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"smiles": "COc1cc(C=O)ccc1OCc1cccc2ccccc12",
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{
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{
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"smiles": "CCCCS(=O)(=O)Cl"
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}
}