Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2NC=O)c1
InChiKey
XCIJXZBBLDAQJH-UHFFFAOYSA-N
Route Signature
8de90a290ec59a26004348b294797fa14fde9899b7acc4f4b2ff4bf0c51aff7c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1a50420042ad093596f1b783",
"signature": "8de90a290ec59a26004348b294797fa14fde9899b7acc4f4b2ff4bf0c51aff7c",
"contentHash": "7b8e266cdd1cf8ba2c5afcfe60005bc5e23730b72df63af2c9a20d85f0e2dfda",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_298d5cf144c6bf5064b83ab5",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07413",
"moleculeId": "sa_9e7070477884bedc60d5452a",
"smiles": "CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2NC=O)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9e7070477884bedc60d5452a",
"inchikey": "XCIJXZBBLDAQJH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2NC=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8328",
"routeId": "sa_1a50420042ad093596f1b783",
"moleculeId": "sa_9e7070477884bedc60d5452a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9e7070477884bedc60d5452a",
"inchikey": "XCIJXZBBLDAQJH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2NC=O)c1"
},
"smiles": "CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2NC=O)c1",
"reactionStepId": "sa_8143bd05a4793f31467a071b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160240798A1;0181;1924421\",\"rsmi\":\"O[CH:13]=[O:14].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[c:11]([NH2:12])[cH:15][cH:16][c:17]([C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22]2)[cH:23]1>O>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[c:11]([NH:12][CH:13]=[O:14])[cH:15][cH:16][c:17]([C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22]2)[cH:23]1\"},\"mapped_reaction_smiles\":\"O[CH:13]=[O:14].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[c:11]([NH2:12])[cH:15][cH:16][c:17]([C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22]2)[cH:23]1>O>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[c:11]([NH:12][CH:13]=[O:14])[cH:15][cH:16][c:17]([C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22]2)[cH:23]1\"}",
"reactionStep": {
"id": "sa_8143bd05a4793f31467a071b",
"reactionHash": "515d963c4e6886caf428f775a132b153384cf87ca1271e59bb009d03dcc9257f"
},
"children": [
{
"id": "8329",
"routeId": "sa_1a50420042ad093596f1b783",
"moleculeId": "sa_3bff5ea8042027b95a7e61c6",
"parentId": "8328",
"isLeaf": true,
"molecule": {
"id": "sa_3bff5ea8042027b95a7e61c6",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"smiles": "O=CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8330",
"routeId": "sa_1a50420042ad093596f1b783",
"moleculeId": "sa_9a76cb9226c8e263fd4c5eff",
"parentId": "8328",
"isLeaf": false,
"molecule": {
"id": "sa_9a76cb9226c8e263fd4c5eff",
"inchikey": "MVCSGYBYVKNVHX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2N)c1"
},
"smiles": "CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2N)c1",
"reactionStepId": "sa_a0a414109c3f2147cc277113",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160240798A1;0180;1924420\",\"rsmi\":\"Br[c:10]1[c:11]([NH2:12])[cH:13][cH:14][c:15]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]1.OB(O)[c:9]1[cH:8][cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:21]1>CC(=O)O.CC(=O)O.COCCOC.O=C(O)O.[K+].[K+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[c:11]([NH2:12])[cH:13][cH:14][c:15]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]2)[cH:21]1\"},\"mapped_reaction_smiles\":\"Br[c:10]1[c:11]([NH2:12])[cH:13][cH:14][c:15]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]1.OB(O)[c:9]1[cH:8][cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:21]1>CC(=O)O.CC(=O)O.COCCOC.O=C(O)O.[K+].[K+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[c:11]([NH2:12])[cH:13][cH:14][c:15]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]2)[cH:21]1\"}",
"reactionStep": {
"id": "sa_a0a414109c3f2147cc277113",
"reactionHash": "2b9a3b9ead55c1a2a4da4b38fa621bdd1ce25d96b24bbb8e08697462a434f34a"
},
"children": [
{
"id": "8331",
"routeId": "sa_1a50420042ad093596f1b783",
"moleculeId": "sa_d816894adecad804b1cb30b0",
"parentId": "8330",
"isLeaf": false,
"molecule": {
"id": "sa_d816894adecad804b1cb30b0",
"inchikey": "OKBOGYOXEDEGOG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(B(O)O)c1"
},
"smiles": "CC(C)(C)c1cccc(B(O)O)c1",
"reactionStepId": "sa_2eb6570f29b5929e58b99b15",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160240798A1;0179;1924419\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:13]1.CO[B:10]([O:11]C)[O:12]C>C1CCOC1.II.[Mg]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9]([B:10]([OH:11])[OH:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[cH:8][cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:13]1.CO[B:10]([O:11]C)[O:12]C>C1CCOC1.II.[Mg]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9]([B:10]([OH:11])[OH:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_2eb6570f29b5929e58b99b15",
"reactionHash": "344f68e70dda8c481e1f6e528b0b50cecd52a0c7a85c59b2754bbe6c6da6a691"
},
"children": [
{
"id": "8332",
"routeId": "sa_1a50420042ad093596f1b783",
"moleculeId": "sa_a94ca845e4f8164a4622eceb",
"parentId": "8331",
"isLeaf": true,
"molecule": {
"id": "sa_a94ca845e4f8164a4622eceb",
"inchikey": "FDXXHPYFJDKWJS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(Br)c1"
},
"smiles": "CC(C)(C)c1cccc(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8333",
"routeId": "sa_1a50420042ad093596f1b783",
"moleculeId": "sa_3921eda8cccff81eb2f5828f",
"parentId": "8331",
"isLeaf": true,
"molecule": {
"id": "sa_3921eda8cccff81eb2f5828f",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"smiles": "COB(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8334",
"routeId": "sa_1a50420042ad093596f1b783",
"moleculeId": "sa_0113b9f3fab66f366ccc1167",
"parentId": "8330",
"isLeaf": true,
"molecule": {
"id": "sa_0113b9f3fab66f366ccc1167",
"inchikey": "OLKYFBNIFKQRIZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(N)c(Br)c1"
},
"smiles": "CC(C)(C)c1ccc(N)c(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}