Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12
InChiKey
SBRXTSOCZITGQG-UHFFFAOYSA-N
Route Signature
ca37163900a9eb55a91194b2a80e739929ecdcf538c924179db5eb3635c42666
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7ff9dc36a6b80ab0cfe2291e",
"signature": "ca37163900a9eb55a91194b2a80e739929ecdcf538c924179db5eb3635c42666",
"contentHash": "aaf0becaeb424630199468629037974a8825e14975741a5e1ad6266eeb90c14d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_8cd6ed3759bec64982998f28",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06745",
"moleculeId": "sa_02e0936b8802a65fcdb2d132",
"smiles": "CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_02e0936b8802a65fcdb2d132",
"inchikey": "SBRXTSOCZITGQG-UHFFFAOYSA-N",
"smiles": "CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16010",
"routeId": "sa_7ff9dc36a6b80ab0cfe2291e",
"moleculeId": "sa_02e0936b8802a65fcdb2d132",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_02e0936b8802a65fcdb2d132",
"inchikey": "SBRXTSOCZITGQG-UHFFFAOYSA-N",
"smiles": "CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12"
},
"smiles": "CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12",
"reactionStepId": "sa_46651f294e5cf85a3f40866b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05821387;;420880\",\"rsmi\":\"Br[CH2:8][c:9]1[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[c:16]2[cH:17][cH:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[c:25]2[cH:26]1.[CH3:1][C:2]([CH2:3][OH:4])([CH2:5][OH:6])[NH2:7]>C1CCOC1.CCN(CC)CC>[CH3:1][C:2]([CH2:3][OH:4])([CH2:5][OH:6])[NH:7][CH2:8][c:9]1[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[c:16]2[cH:17][cH:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[c:25]2[cH:26]1\"},\"mapped_reaction_smiles\":\"Br[CH2:8][c:9]1[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[c:16]2[cH:17][cH:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[c:25]2[cH:26]1.[CH3:1][C:2]([CH2:3][OH:4])([CH2:5][OH:6])[NH2:7]>C1CCOC1.CCN(CC)CC>[CH3:1][C:2]([CH2:3][OH:4])([CH2:5][OH:6])[NH:7][CH2:8][c:9]1[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[c:16]2[cH:17][cH:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[c:25]2[cH:26]1\"}",
"reactionStep": {
"id": "sa_46651f294e5cf85a3f40866b",
"reactionHash": "4b7e05450bd9add094d7bf4f08625daf42cea633df93e17988b4b7d76b2d6e28"
},
"children": [
{
"id": "16011",
"routeId": "sa_7ff9dc36a6b80ab0cfe2291e",
"moleculeId": "sa_be7caae23588eda7b2d8eca0",
"parentId": "16010",
"isLeaf": true,
"molecule": {
"id": "sa_be7caae23588eda7b2d8eca0",
"inchikey": "UXFQFBNBSPQBJW-UHFFFAOYSA-N",
"smiles": "CC(N)(CO)CO"
},
"smiles": "CC(N)(CO)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16012",
"routeId": "sa_7ff9dc36a6b80ab0cfe2291e",
"moleculeId": "sa_26935ce16be4fafaefd8e726",
"parentId": "16010",
"isLeaf": false,
"molecule": {
"id": "sa_26935ce16be4fafaefd8e726",
"inchikey": "YHLYWVCMCBEVSR-UHFFFAOYSA-N",
"smiles": "BrCc1cc2c3ccccc3ccc2c2ccccc12"
},
"smiles": "BrCc1cc2c3ccccc3ccc2c2ccccc12",
"reactionStepId": "sa_9b03834c0d5929178e5bd7aa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05821387;;420879\",\"rsmi\":\"O=C1CCC(=O)N1[Br:1].[CH3:2][c:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[c:19]2[cH:20]1>CO.Clc1ccccc1.O=C(OOC(=O)c1ccccc1)c1ccccc1>[Br:1][CH2:2][c:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[c:19]2[cH:20]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:1].[CH3:2][c:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[c:19]2[cH:20]1>CO.Clc1ccccc1.O=C(OOC(=O)c1ccccc1)c1ccccc1>[Br:1][CH2:2][c:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[c:19]2[cH:20]1\"}",
"reactionStep": {
"id": "sa_9b03834c0d5929178e5bd7aa",
"reactionHash": "569700cdffc5a80d4595144512de37ed10b29817037b5ad60aa1034a9121915e"
},
"children": [
{
"id": "16013",
"routeId": "sa_7ff9dc36a6b80ab0cfe2291e",
"moleculeId": "sa_84dc524c6629e8606bf79267",
"parentId": "16012",
"isLeaf": false,
"molecule": {
"id": "sa_84dc524c6629e8606bf79267",
"inchikey": "ASVDRLYVNFOSCI-UHFFFAOYSA-N",
"smiles": "Cc1cc2c3ccccc3ccc2c2ccccc12"
},
"smiles": "Cc1cc2c3ccccc3ccc2c2ccccc12",
"reactionStepId": "sa_06065494a611e5c0ae9d99ea",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05821387;;420878\",\"rsmi\":\"[CH3:1][c:2]1[c:3]2[c:8]([c:9]3[cH:10][cH:11][c:12]4[c:13]([cH:14][cH:15][cH:16][cH:17]4)[c:18]3[cH:19]1)[CH2:7][CH2:6][CH2:5][CH2:4]2>COCCOCCOCCOC.[Pd]>[CH3:1][c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:14][cH:15][cH:16][cH:17]3)[c:18]2[cH:19]1\"},\"mapped_reaction_smiles\":\"[CH3:1][c:2]1[c:3]2[c:8]([c:9]3[cH:10][cH:11][c:12]4[c:13]([cH:14][cH:15][cH:16][cH:17]4)[c:18]3[cH:19]1)[CH2:7][CH2:6][CH2:5][CH2:4]2>COCCOCCOCCOC.[Pd]>[CH3:1][c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:14][cH:15][cH:16][cH:17]3)[c:18]2[cH:19]1\"}",
"reactionStep": {
"id": "sa_06065494a611e5c0ae9d99ea",
"reactionHash": "7b1e6cb1fd8add8d83a3494c6537fdaddabfb9cfed92cd14f6e604a6d9a283ad"
},
"children": [
{
"id": "16014",
"routeId": "sa_7ff9dc36a6b80ab0cfe2291e",
"moleculeId": "sa_c5901241b6199bf397fd9f0f",
"parentId": "16013",
"isLeaf": true,
"molecule": {
"id": "sa_c5901241b6199bf397fd9f0f",
"inchikey": "HULYHPJDPMJNIR-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(ccc3ccccc32)c2c1CCCC2"
},
"smiles": "Cc1cc2c(ccc3ccccc32)c2c1CCCC2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16015",
"routeId": "sa_7ff9dc36a6b80ab0cfe2291e",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "16012",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}