Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1nc(-c2ccc(Sc3ccc(CCC(CO)(CO)NC(C)=O)cc3)cc2)co1
InChiKey
AEDSJWUSTUSUHN-UHFFFAOYSA-N
Route Signature
638d6ed4f36099ca6b3bcefce700b58e73885a5bf435c3efd23b7108238f274a
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_30586bc44a5544ac90a6ef5d",
"signature": "638d6ed4f36099ca6b3bcefce700b58e73885a5bf435c3efd23b7108238f274a",
"contentHash": "3be396a98840fb8f0975a5b05eb5db7c3da4b1ee05efe8dd489b61ddc2c0b1be",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_b10600acf44cd13b9acaa2c8",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00328",
"moleculeId": "sa_f5028f14b563035034495276",
"smiles": "CCCc1nc(-c2ccc(Sc3ccc(CCC(CO)(CO)NC(C)=O)cc3)cc2)co1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f5028f14b563035034495276",
"inchikey": "AEDSJWUSTUSUHN-UHFFFAOYSA-N",
"smiles": "CCCc1nc(-c2ccc(Sc3ccc(CCC(CO)(CO)NC(C)=O)cc3)cc2)co1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13085",
"routeId": "sa_30586bc44a5544ac90a6ef5d",
"moleculeId": "sa_f5028f14b563035034495276",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f5028f14b563035034495276",
"inchikey": "AEDSJWUSTUSUHN-UHFFFAOYSA-N",
"smiles": "CCCc1nc(-c2ccc(Sc3ccc(CCC(CO)(CO)NC(C)=O)cc3)cc2)co1"
},
"smiles": "CCCc1nc(-c2ccc(Sc3ccc(CCC(CO)(CO)NC(C)=O)cc3)cc2)co1",
"reactionStepId": "sa_46712079a34a44f1c2831c45",
"template": null,
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"reactionHash": "5ae676a413b547f6fae699e3ef20aae6e4ca35d098e1ccb4e45bda577aa0867c"
},
"children": [
{
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"routeId": "sa_30586bc44a5544ac90a6ef5d",
"moleculeId": "sa_1ee1c99ccdc7cead65d2880e",
"parentId": "13085",
"isLeaf": false,
"molecule": {
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"inchikey": "ANOIVARFOYZYRK-UHFFFAOYSA-N",
"smiles": "CCCc1nc(-c2ccc(Sc3ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc3)cc2)co1"
},
"smiles": "CCCc1nc(-c2ccc(Sc3ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc3)cc2)co1",
"reactionStepId": "sa_552326cef984c27a6f8388ce",
"template": null,
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"reactionStep": {
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"reactionHash": "b19d65e077267c4ce33c79efb3b63567a575b8f4df2e223e90c64a9a1d5830d7"
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"children": [
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"moleculeId": "sa_ab15b7d82bf1a847373c104b",
"parentId": "13086",
"isLeaf": true,
"molecule": {
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"inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N",
"smiles": "CC(N)=O"
},
"smiles": "CC(N)=O",
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{
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"inchikey": "ISUPXACOHYTJLB-UHFFFAOYSA-N",
"smiles": "CCCC(=O)OCC(=O)c1ccc(Sc2ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc2)cc1"
},
"smiles": "CCCC(=O)OCC(=O)c1ccc(Sc2ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc2)cc1",
"reactionStepId": "sa_d0caaa14e6ef9e5573464fa0",
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{
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"smiles": "CCOC(=O)C(CCc1ccc(Sc2ccc(C(=O)CCl)cc2)cc1)(NC(C)=O)C(=O)OCC"
},
"smiles": "CCOC(=O)C(CCc1ccc(Sc2ccc(C(=O)CCl)cc2)cc1)(NC(C)=O)C(=O)OCC",
"reactionStepId": "sa_19ef734d63ccb2ee29b85a9b",
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"metadata": "{\"annotations\":{\"ID\":\"US20140323501A1;0575;1606061\",\"rsmi\":\"Cl[C:18](=[O:19])[CH2:20][Cl:21].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][c:14]2[cH:15][cH:16][cH:17][cH:22][cH:23]2)[cH:24][cH:25]1)([NH:26][C:27]([CH3:28])=[O:29])[C:30](=[O:31])[O:32][CH2:33][CH3:34]>ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][c:14]2[cH:15][cH:16][c:17]([C:18](=[O:19])[CH2:20][Cl:21])[cH:22][cH:23]2)[cH:24][cH:25]1)([NH:26][C:27]([CH3:28])=[O:29])[C:30](=[O:31])[O:32][CH2:33][CH3:34]\"},\"mapped_reaction_smiles\":\"Cl[C:18](=[O:19])[CH2:20][Cl:21].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][c:14]2[cH:15][cH:16][cH:17][cH:22][cH:23]2)[cH:24][cH:25]1)([NH:26][C:27]([CH3:28])=[O:29])[C:30](=[O:31])[O:32][CH2:33][CH3:34]>ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][c:14]2[cH:15][cH:16][c:17]([C:18](=[O:19])[CH2:20][Cl:21])[cH:22][cH:23]2)[cH:24][cH:25]1)([NH:26][C:27]([CH3:28])=[O:29])[C:30](=[O:31])[O:32][CH2:33][CH3:34]\"}",
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{
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}
}