Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1
InChiKey
WTYYCEOQAGASSM-UHFFFAOYSA-N
Route Signature
1bbcdd09f77271d0a36964f5e0f4f56e8f78453520a394559041e3a5a24eee0a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a0ffa3ea492e93adde5f6ba9",
"signature": "1bbcdd09f77271d0a36964f5e0f4f56e8f78453520a394559041e3a5a24eee0a",
"contentHash": "aa6a1da7f38b72e157d1770bc4d65d5d031c92063187a1db1c599eb91d729e9a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_9dddfe78f83c56f4f0c549b3",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-03384",
"moleculeId": "sa_e40f79c735de059192563216",
"smiles": "COc1ccc2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e40f79c735de059192563216",
"inchikey": "WTYYCEOQAGASSM-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "6819",
"routeId": "sa_a0ffa3ea492e93adde5f6ba9",
"moleculeId": "sa_e40f79c735de059192563216",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e40f79c735de059192563216",
"inchikey": "WTYYCEOQAGASSM-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1"
},
"smiles": "COc1ccc2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1",
"reactionStepId": "sa_cc7ea50e3d15eb5da5bcf926",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100120741A1;0632;877253\",\"rsmi\":\"NN[CH:10]=O.O=[C:20]([NH:19][NH2:18])[CH3:21].[CH3:1][O:2][c:3]1[cH:4][c:5]([C:23]#[N:22])[c:6]([NH2:9])[cH:7][cH:8]1.[NH:11]1[CH2:12][CH2:13][N:14]([CH3:15])[CH2:16][CH2:17]1>C1CNCCN1.N#Cc1cc(Cl)ccc1N>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9][c:10]([N:11]1[CH2:12][CH2:13][N:14]([CH3:15])[CH2:16][CH2:17]1)[n:18]1[n:19][c:20]([CH3:21])[n:22][c:23]21\"},\"mapped_reaction_smiles\":\"NN[CH:10]=O.O=[C:20]([NH:19][NH2:18])[CH3:21].[CH3:1][O:2][c:3]1[cH:4][c:5]([C:23]#[N:22])[c:6]([NH2:9])[cH:7][cH:8]1.[NH:11]1[CH2:12][CH2:13][N:14]([CH3:15])[CH2:16][CH2:17]1>C1CNCCN1.N#Cc1cc(Cl)ccc1N>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9][c:10]([N:11]1[CH2:12][CH2:13][N:14]([CH3:15])[CH2:16][CH2:17]1)[n:18]1[n:19][c:20]([CH3:21])[n:22][c:23]21\"}",
"reactionStep": {
"id": "sa_cc7ea50e3d15eb5da5bcf926",
"reactionHash": "c2dd5002a1cf9d08dc7c6cbacddc1c0e32cb85ceabd00dc2c0b262633880feb5"
},
"children": [
{
"id": "6820",
"routeId": "sa_a0ffa3ea492e93adde5f6ba9",
"moleculeId": "sa_f27563bb2ab4c89a84600510",
"parentId": "6819",
"isLeaf": true,
"molecule": {
"id": "sa_f27563bb2ab4c89a84600510",
"inchikey": "OFLXLNCGODUUOT-UHFFFAOYSA-N",
"smiles": "CC(O)=NN"
},
"smiles": "CC(=O)NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6821",
"routeId": "sa_a0ffa3ea492e93adde5f6ba9",
"moleculeId": "sa_513cbf1b8d13aff0b62eb838",
"parentId": "6819",
"isLeaf": true,
"molecule": {
"id": "sa_513cbf1b8d13aff0b62eb838",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"smiles": "CN1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6822",
"routeId": "sa_a0ffa3ea492e93adde5f6ba9",
"moleculeId": "sa_7161dc8ea78dd1ffb4beb252",
"parentId": "6819",
"isLeaf": false,
"molecule": {
"id": "sa_7161dc8ea78dd1ffb4beb252",
"inchikey": "SRWMPAZUWXLIPG-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)c(C#N)c1"
},
"smiles": "COc1ccc(N)c(C#N)c1",
"reactionStepId": "sa_ba97470b5d6867bb617afe32",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100120741A1;0630;877252\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:5]([C:6]#[N:7])[cH:4][c:3]([O:2][CH3:1])[cH:11][cH:10]1>CCO.O.O=S(O)S(=O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[c:8]([NH2:9])[cH:10][cH:11]1\"},\"mapped_reaction_smiles\":\"O=[N+:9]([O-])[c:8]1[c:5]([C:6]#[N:7])[cH:4][c:3]([O:2][CH3:1])[cH:11][cH:10]1>CCO.O.O=S(O)S(=O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[c:8]([NH2:9])[cH:10][cH:11]1\"}",
"reactionStep": {
"id": "sa_ba97470b5d6867bb617afe32",
"reactionHash": "d9ed72c9188b744b0916dd91dda81124a6db6dd1ec2fe6c548c1d52011002d1a"
},
"children": [
{
"id": "6823",
"routeId": "sa_a0ffa3ea492e93adde5f6ba9",
"moleculeId": "sa_316c2e07ef20aca5400d921c",
"parentId": "6822",
"isLeaf": true,
"molecule": {
"id": "sa_316c2e07ef20aca5400d921c",
"inchikey": "GCXTYFJQZDWUNU-UHFFFAOYSA-N",
"smiles": "COc1ccc([N+](=O)[O-])c(C#N)c1"
},
"smiles": "COc1ccc([N+](=O)[O-])c(C#N)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "6824",
"routeId": "sa_a0ffa3ea492e93adde5f6ba9",
"moleculeId": "sa_3cef77f4b26ae365a3d4b454",
"parentId": "6819",
"isLeaf": true,
"molecule": {
"id": "sa_3cef77f4b26ae365a3d4b454",
"inchikey": "XZBIXDPGRMLSTC-UHFFFAOYSA-N",
"smiles": "NNC=O"
},
"smiles": "NNC=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}