Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)/C=C\c1cccc2c1N(C(=O)OC(C)(C)C)CCC2
InChiKey
UVPWGNKAZNIZKT-KHPPLWFESA-N
Route Signature
f709d5ef17efd7b9630f64eb2cae7c666db2a101acd1dd98cabeba1d83520535
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1a7cf5cb809e4bb8d482f1b1",
"signature": "f709d5ef17efd7b9630f64eb2cae7c666db2a101acd1dd98cabeba1d83520535",
"contentHash": "bcbf4e5b5c6a9f584f31a50fa43788efc2f5fc954fa3099a13c5f2a043e51841",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_0d6c99424bde68248d51ad2b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07260",
"moleculeId": "sa_da0edc09e10f7c04eb4c6896",
"smiles": "COC(=O)/C=C\\c1cccc2c1N(C(=O)OC(C)(C)C)CCC2",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_da0edc09e10f7c04eb4c6896",
"inchikey": "UVPWGNKAZNIZKT-KHPPLWFESA-N",
"smiles": "COC(=O)/C=C\\c1cccc2c1N(C(=O)OC(C)(C)C)CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8232",
"routeId": "sa_1a7cf5cb809e4bb8d482f1b1",
"moleculeId": "sa_da0edc09e10f7c04eb4c6896",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_da0edc09e10f7c04eb4c6896",
"inchikey": "UVPWGNKAZNIZKT-KHPPLWFESA-N",
"smiles": "COC(=O)/C=C\\c1cccc2c1N(C(=O)OC(C)(C)C)CCC2"
},
"smiles": "COC(=O)/C=C\\c1cccc2c1N(C(=O)OC(C)(C)C)CCC2",
"reactionStepId": "sa_7a23ff6519c464ce68d3bde1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040092502A1;1882;154104\",\"rsmi\":\"O=P(OCC(F)(F)F)(OCC(F)(F)F)[CH2:5][C:3]([O:2][CH3:1])=[O:4].O=[CH:6][c:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12]1)[CH2:13][CH2:14][CH2:15][N:16]2[C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23]>C1CCOC1.C1COCCOCCOCCOCCOCCO1.C[Si](C)(C)N[Si](C)(C)C.Cc1ccccc1.[K+]>[CH3:1][O:2][C:3](=[O:4])/[CH:5]=[CH:6]\\\\[c:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12]1)[CH2:13][CH2:14][CH2:15][N:16]2[C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23]\"},\"mapped_reaction_smiles\":\"O=P(OCC(F)(F)F)(OCC(F)(F)F)[CH2:5][C:3]([O:2][CH3:1])=[O:4].O=[CH:6][c:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12]1)[CH2:13][CH2:14][CH2:15][N:16]2[C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23]>C1CCOC1.C1COCCOCCOCCOCCOCCO1.C[Si](C)(C)N[Si](C)(C)C.Cc1ccccc1.[K+]>[CH3:1][O:2][C:3](=[O:4])/[CH:5]=[CH:6]\\\\[c:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12]1)[CH2:13][CH2:14][CH2:15][N:16]2[C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23]\"}",
"reactionStep": {
"id": "sa_7a23ff6519c464ce68d3bde1",
"reactionHash": "8b871050e66220d0ae44de0edc8bcb59f9b9c8d044158f3ead4d94b400a91dca"
},
"children": [
{
"id": "8233",
"routeId": "sa_1a7cf5cb809e4bb8d482f1b1",
"moleculeId": "sa_2bb3cbd6c12b008237607903",
"parentId": "8232",
"isLeaf": false,
"molecule": {
"id": "sa_2bb3cbd6c12b008237607903",
"inchikey": "BGFUVUJVZGQYNH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCc2cccc(C=O)c21"
},
"smiles": "CC(C)(C)OC(=O)N1CCCc2cccc(C=O)c21",
"reactionStepId": "sa_ea88ebdbfbf2640220126438",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040092502A1;1861;154095\",\"rsmi\":\"CN(C)[CH:17]=[O:18].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:19]21>C1CCCCC1.CCOCC.CN(C)CCN(C)C.[Li]C(C)CC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][c:16]([CH:17]=[O:18])[c:19]21\"},\"mapped_reaction_smiles\":\"CN(C)[CH:17]=[O:18].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:19]21>C1CCCCC1.CCOCC.CN(C)CCN(C)C.[Li]C(C)CC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][c:16]([CH:17]=[O:18])[c:19]21\"}",
"reactionStep": {
"id": "sa_ea88ebdbfbf2640220126438",
"reactionHash": "03b6bc963ab69dabe57cc5ad32f11aa544f2ee2a2f570696f4ff015b98454ab4"
},
"children": [
{
"id": "8234",
"routeId": "sa_1a7cf5cb809e4bb8d482f1b1",
"moleculeId": "sa_a573bf5bf0c9f93b5aa2f975",
"parentId": "8233",
"isLeaf": false,
"molecule": {
"id": "sa_a573bf5bf0c9f93b5aa2f975",
"inchikey": "GVSRWAIRQCMAHG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCc2ccccc21"
},
"smiles": "CC(C)(C)OC(=O)N1CCCc2ccccc21",
"reactionStepId": "sa_b0ce8a90b3a20974c8de3d87",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040092502A1;1860;154094\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]21>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]21\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]21>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]21\"}",
"reactionStep": {
"id": "sa_b0ce8a90b3a20974c8de3d87",
"reactionHash": "c4ec68410384863b47378613572588e3ccca9ff7684147ca499ac51114ba9bb4"
},
"children": [
{
"id": "8235",
"routeId": "sa_1a7cf5cb809e4bb8d482f1b1",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "8234",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8236",
"routeId": "sa_1a7cf5cb809e4bb8d482f1b1",
"moleculeId": "sa_c0f3d8859263cc0a718c820e",
"parentId": "8234",
"isLeaf": true,
"molecule": {
"id": "sa_c0f3d8859263cc0a718c820e",
"inchikey": "LBUJPTNKIBCYBY-UHFFFAOYSA-N",
"smiles": "c1ccc2c(c1)CCCN2"
},
"smiles": "c1ccc2c(c1)CCCN2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8237",
"routeId": "sa_1a7cf5cb809e4bb8d482f1b1",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "8233",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8238",
"routeId": "sa_1a7cf5cb809e4bb8d482f1b1",
"moleculeId": "sa_dcf488980274a6e18c794465",
"parentId": "8232",
"isLeaf": true,
"molecule": {
"id": "sa_dcf488980274a6e18c794465",
"inchikey": "PVSJXEDBEXYLML-UHFFFAOYSA-N",
"smiles": "COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F"
},
"smiles": "COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}