Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ccc(C2(CC3c4ccccc4Sc4ccccc43)NC(=O)NC2=O)cc1
InChiKey
BJQXQUCQLLCHDW-UHFFFAOYSA-N
Route Signature
b5b3d92f1f37ffc0ae4edf00f275409e9cca4831b2a554f2fe50ea9409330ac7
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a62b466aa0079e7b6a3264a0",
"signature": "b5b3d92f1f37ffc0ae4edf00f275409e9cca4831b2a554f2fe50ea9409330ac7",
"contentHash": "9c25c628bed0ea1782b05023d2404f433bcc7d9d563be1d1ffda27863669a36f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_41b531e8729ab61bbe514e2a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09635",
"moleculeId": "sa_e924fb65e5355fc292a4c84c",
"smiles": "N#Cc1ccc(C2(CC3c4ccccc4Sc4ccccc43)NC(=O)NC2=O)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e924fb65e5355fc292a4c84c",
"inchikey": "BJQXQUCQLLCHDW-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C2(CC3c4ccccc4Sc4ccccc43)NC(=O)NC2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16644",
"routeId": "sa_a62b466aa0079e7b6a3264a0",
"moleculeId": "sa_e924fb65e5355fc292a4c84c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e924fb65e5355fc292a4c84c",
"inchikey": "BJQXQUCQLLCHDW-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C2(CC3c4ccccc4Sc4ccccc43)NC(=O)NC2=O)cc1"
},
"smiles": "N#Cc1ccc(C2(CC3c4ccccc4Sc4ccccc43)NC(=O)NC2=O)cc1",
"reactionStepId": "sa_735c9bec14ae7d29c931dfc6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05891899;;437896\",\"rsmi\":\"O=[C:24](O)[OH:25].[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7]([CH2:8][CH:9]2[c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]3[S:16][c:17]3[c:18]2[cH:19][cH:20][cH:21][cH:22]3)=[O:28])[cH:29][cH:30]1.[N:26]#[CH:27].[NH3:23]>CCO.O.[K+].N>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7]2([CH2:8][CH:9]3[c:10]4[cH:11][cH:12][cH:13][cH:14][c:15]4[S:16][c:17]4[c:18]3[cH:19][cH:20][cH:21][cH:22]4)[NH:23][C:24](=[O:25])[NH:26][C:27]2=[O:28])[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"O=[C:24](O)[OH:25].[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7]([CH2:8][CH:9]2[c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]3[S:16][c:17]3[c:18]2[cH:19][cH:20][cH:21][cH:22]3)=[O:28])[cH:29][cH:30]1.[N:26]#[CH:27].[NH3:23]>CCO.O.[K+].N>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7]2([CH2:8][CH:9]3[c:10]4[cH:11][cH:12][cH:13][cH:14][c:15]4[S:16][c:17]4[c:18]3[cH:19][cH:20][cH:21][cH:22]4)[NH:23][C:24](=[O:25])[NH:26][C:27]2=[O:28])[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_735c9bec14ae7d29c931dfc6",
"reactionHash": "8f933a7362bf4b414f63458bc7897d329cf0b0f9175fbcd3ba56ab72b509eee9"
},
"children": [
{
"id": "16645",
"routeId": "sa_a62b466aa0079e7b6a3264a0",
"moleculeId": "sa_b59ef3f3c60d90848dc44b6b",
"parentId": "16644",
"isLeaf": true,
"molecule": {
"id": "sa_b59ef3f3c60d90848dc44b6b",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-N",
"smiles": "O=C(O)O"
},
"smiles": "O=C(O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16646",
"routeId": "sa_a62b466aa0079e7b6a3264a0",
"moleculeId": "sa_0980194592b678482c5f079a",
"parentId": "16644",
"isLeaf": false,
"molecule": {
"id": "sa_0980194592b678482c5f079a",
"inchikey": "CKMPSPPPGHGSFW-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(=O)CC2c3ccccc3Sc3ccccc32)cc1"
},
"smiles": "N#Cc1ccc(C(=O)CC2c3ccccc3Sc3ccccc32)cc1",
"reactionStepId": "sa_73e79f7f7eb7fe4840213229",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05891899;;437895\",\"rsmi\":\"CCOC(=O)[CH:9]([C:7]([c:6]1[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:25][cH:24]1)=[O:8])[CH:10]1[c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[S:17][c:18]2[c:19]1[cH:20][cH:21][cH:22][cH:23]2>CCOCC.CS(C)=O.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][CH:10]2[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[S:17][c:18]3[c:19]2[cH:20][cH:21][cH:22][cH:23]3)[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"CCOC(=O)[CH:9]([C:7]([c:6]1[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:25][cH:24]1)=[O:8])[CH:10]1[c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[S:17][c:18]2[c:19]1[cH:20][cH:21][cH:22][cH:23]2>CCOCC.CS(C)=O.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][CH:10]2[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[S:17][c:18]3[c:19]2[cH:20][cH:21][cH:22][cH:23]3)[cH:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_73e79f7f7eb7fe4840213229",
"reactionHash": "cbc5f9af9aa2d4ceb0a366df9a7f510eb0429026054a6d7e951b82df6c4726e1"
},
"children": [
{
"id": "16647",
"routeId": "sa_a62b466aa0079e7b6a3264a0",
"moleculeId": "sa_06f17d1e19f54593c2ec82ec",
"parentId": "16646",
"isLeaf": true,
"molecule": {
"id": "sa_06f17d1e19f54593c2ec82ec",
"inchikey": "VLVGVVJQIBMWMA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C(=O)c1ccc(C#N)cc1)C1c2ccccc2Sc2ccccc21"
},
"smiles": "CCOC(=O)C(C(=O)c1ccc(C#N)cc1)C1c2ccccc2Sc2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16648",
"routeId": "sa_a62b466aa0079e7b6a3264a0",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "16644",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16649",
"routeId": "sa_a62b466aa0079e7b6a3264a0",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "16644",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}