Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(SCC(=O)NCCc2ccccc2)nc(N)n1
InChiKey
NPEYGWLMSKWQAU-UHFFFAOYSA-N
Route Signature
493cc2cf23039d15f3b17ee18a633b04655d1732b5ae3562e8913ce135a477f2
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7ec2ac9dd679f822f679a279",
"signature": "493cc2cf23039d15f3b17ee18a633b04655d1732b5ae3562e8913ce135a477f2",
"contentHash": "68aa47fb4f1db4f50cb97618661dbcb61d582fe1cf35f91a015b2779e2c7402b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_7233ebb32823f497044324a0",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08887",
"moleculeId": "sa_9b7868605048fa823f56494d",
"smiles": "Cc1cc(SCC(=O)NCCc2ccccc2)nc(N)n1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9b7868605048fa823f56494d",
"inchikey": "NPEYGWLMSKWQAU-UHFFFAOYSA-N",
"smiles": "Cc1cc(SCC(=O)NCCc2ccccc2)nc(N)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8710",
"routeId": "sa_7ec2ac9dd679f822f679a279",
"moleculeId": "sa_9b7868605048fa823f56494d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9b7868605048fa823f56494d",
"inchikey": "NPEYGWLMSKWQAU-UHFFFAOYSA-N",
"smiles": "Cc1cc(SCC(=O)NCCc2ccccc2)nc(N)n1"
},
"smiles": "Cc1cc(SCC(=O)NCCc2ccccc2)nc(N)n1",
"reactionStepId": "sa_fd2068e8c5e11db53f7a6d27",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04117131;;47029\",\"rsmi\":\"CCO[C:7]([CH2:6][S:5][c:4]1[cH:3][c:2]([CH3:1])[n:21][c:19]([NH2:20])[n:18]1)=[O:8].[NH2:9][CH2:10][CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CO>[CH3:1][c:2]1[cH:3][c:4]([S:5][CH2:6][C:7](=[O:8])[NH:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[n:18][c:19]([NH2:20])[n:21]1\"},\"mapped_reaction_smiles\":\"CCO[C:7]([CH2:6][S:5][c:4]1[cH:3][c:2]([CH3:1])[n:21][c:19]([NH2:20])[n:18]1)=[O:8].[NH2:9][CH2:10][CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CO>[CH3:1][c:2]1[cH:3][c:4]([S:5][CH2:6][C:7](=[O:8])[NH:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[n:18][c:19]([NH2:20])[n:21]1\"}",
"reactionStep": {
"id": "sa_fd2068e8c5e11db53f7a6d27",
"reactionHash": "1583d655028d7ba7aa6e4090ff50412db15ada863967130fe7181f8788a1b9b5"
},
"children": [
{
"id": "8711",
"routeId": "sa_7ec2ac9dd679f822f679a279",
"moleculeId": "sa_363e920b67a918b840d580a4",
"parentId": "8710",
"isLeaf": true,
"molecule": {
"id": "sa_363e920b67a918b840d580a4",
"inchikey": "BHHGXPLMPWCGHP-UHFFFAOYSA-N",
"smiles": "NCCc1ccccc1"
},
"smiles": "NCCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8712",
"routeId": "sa_7ec2ac9dd679f822f679a279",
"moleculeId": "sa_3db274e3cb4850852eff92b0",
"parentId": "8710",
"isLeaf": false,
"molecule": {
"id": "sa_3db274e3cb4850852eff92b0",
"inchikey": "PZQODSJREVUUEZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CSc1cc(C)nc(N)n1"
},
"smiles": "CCOC(=O)CSc1cc(C)nc(N)n1",
"reactionStepId": "sa_e7a285bb43bad2905028fc99",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04117131;;47028\",\"rsmi\":\"Cl[c:8]1[n:9][c:10]([NH2:11])[n:12][c:13]([CH3:14])[cH:15]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][SH:7]>CCO.[Na]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][c:8]1[n:9][c:10]([NH2:11])[n:12][c:13]([CH3:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"Cl[c:8]1[n:9][c:10]([NH2:11])[n:12][c:13]([CH3:14])[cH:15]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][SH:7]>CCO.[Na]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][c:8]1[n:9][c:10]([NH2:11])[n:12][c:13]([CH3:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_e7a285bb43bad2905028fc99",
"reactionHash": "c193bd27923c6b4896b1da2b1b6701702132d4b81ecab071bbc04bd3045b8c06"
},
"children": [
{
"id": "8713",
"routeId": "sa_7ec2ac9dd679f822f679a279",
"moleculeId": "sa_a6f5c7c3eeab745155b8def7",
"parentId": "8712",
"isLeaf": true,
"molecule": {
"id": "sa_a6f5c7c3eeab745155b8def7",
"inchikey": "NPTGVVKPLWFPPX-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)nc(=N)[nH]1"
},
"smiles": "Cc1cc(Cl)nc(N)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8714",
"routeId": "sa_7ec2ac9dd679f822f679a279",
"moleculeId": "sa_85c971062ae5dd85c3296cb6",
"parentId": "8712",
"isLeaf": true,
"molecule": {
"id": "sa_85c971062ae5dd85c3296cb6",
"inchikey": "PVBRSNZAOAJRKO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CS"
},
"smiles": "CCOC(=O)CS",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}