Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3cc(I)sc3c12)c1ccccc1
InChiKey
HETVCMIEZDPYQZ-UHFFFAOYSA-N
Route Signature
4984345f5a36c624f0962b4a8e8dc112782f98e2a0c8f8c8c9c24bc2b51516f8
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_98b3156b8fbce4d303feff8d",
"signature": "4984345f5a36c624f0962b4a8e8dc112782f98e2a0c8f8c8c9c24bc2b51516f8",
"contentHash": "fd3ddf9dd418379b4d90f18456994e7208610d73ec77445330e782a225db34e9",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_efb85e4b7643bfc1563400f3",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07623",
"moleculeId": "sa_f2e3fe24e2764999457603ad",
"smiles": "COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3cc(I)sc3c12)c1ccccc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f2e3fe24e2764999457603ad",
"inchikey": "HETVCMIEZDPYQZ-UHFFFAOYSA-N",
"smiles": "COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3cc(I)sc3c12)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16247",
"routeId": "sa_98b3156b8fbce4d303feff8d",
"moleculeId": "sa_f2e3fe24e2764999457603ad",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f2e3fe24e2764999457603ad",
"inchikey": "HETVCMIEZDPYQZ-UHFFFAOYSA-N",
"smiles": "COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3cc(I)sc3c12)c1ccccc1"
},
"smiles": "COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3cc(I)sc3c12)c1ccccc1",
"reactionStepId": "sa_2879608af4804c3768d5cd62",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06030984;;466937\",\"rsmi\":\"I[I:35].[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][n:14]2[c:15](=[O:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([O:22][CH2:23][c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[cH:30][cH:31]2)[cH:32]1)[cH:33][cH:34][s:36]3)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1>>[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][n:14]2[c:15](=[O:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([O:22][CH2:23][c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[cH:30][cH:31]2)[cH:32]1)[cH:33][c:34]([I:35])[s:36]3)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"},\"mapped_reaction_smiles\":\"I[I:35].[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][n:14]2[c:15](=[O:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([O:22][CH2:23][c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[cH:30][cH:31]2)[cH:32]1)[cH:33][cH:34][s:36]3)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1>>[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][n:14]2[c:15](=[O:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([O:22][CH2:23][c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[cH:30][cH:31]2)[cH:32]1)[cH:33][c:34]([I:35])[s:36]3)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"}",
"reactionStep": {
"id": "sa_2879608af4804c3768d5cd62",
"reactionHash": "bb6dec2a963408cad5efb762b9a5c0fb5ae85a8fadf6d03bb33e5d00867abc4e"
},
"children": [
{
"id": "16248",
"routeId": "sa_98b3156b8fbce4d303feff8d",
"moleculeId": "sa_061847a2b40194ca8343619d",
"parentId": "16247",
"isLeaf": false,
"molecule": {
"id": "sa_061847a2b40194ca8343619d",
"inchikey": "IPAVYMCZLREYAI-UHFFFAOYSA-N",
"smiles": "COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12)c1ccccc1"
},
"smiles": "COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12)c1ccccc1",
"reactionStepId": "sa_ffa0dedb39720c3a541b9bfb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06030984;;466929\",\"rsmi\":\"O[C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][s:14]3)[cH:15][cH:16][n:17]2[c:18](=[O:19])[c:20](-[c:21]2[cH:22][cH:23][c:24]([O:25][CH2:26][c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[cH:33][cH:34]2)[cH:35]1.[CH3:1][O:2][CH2:3][CH2:4][NH:5][c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1>CCN(CC)CC.CN(C)C=O.Cc1ccccc1.ClCCl.O=S(Cl)Cl>[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][s:14]3)[cH:15][cH:16][n:17]2[c:18](=[O:19])[c:20](-[c:21]2[cH:22][cH:23][c:24]([O:25][CH2:26][c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[cH:33][cH:34]2)[cH:35]1)[c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1\"},\"mapped_reaction_smiles\":\"O[C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][s:14]3)[cH:15][cH:16][n:17]2[c:18](=[O:19])[c:20](-[c:21]2[cH:22][cH:23][c:24]([O:25][CH2:26][c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[cH:33][cH:34]2)[cH:35]1.[CH3:1][O:2][CH2:3][CH2:4][NH:5][c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1>CCN(CC)CC.CN(C)C=O.Cc1ccccc1.ClCCl.O=S(Cl)Cl>[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][s:14]3)[cH:15][cH:16][n:17]2[c:18](=[O:19])[c:20](-[c:21]2[cH:22][cH:23][c:24]([O:25][CH2:26][c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[cH:33][cH:34]2)[cH:35]1)[c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1\"}",
"reactionStep": {
"id": "sa_ffa0dedb39720c3a541b9bfb",
"reactionHash": "694680bdd49abcd659fa3ce5f1419ebf8b788ea757a9fc0901364b2cf653f73a"
},
"children": [
{
"id": "16249",
"routeId": "sa_98b3156b8fbce4d303feff8d",
"moleculeId": "sa_3bed5c31947d7954d535bcf8",
"parentId": "16248",
"isLeaf": false,
"molecule": {
"id": "sa_3bed5c31947d7954d535bcf8",
"inchikey": "NFOXQRJIADFZEO-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12"
},
"smiles": "O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12",
"reactionStepId": "sa_b66b2373e32ef8f998a75de4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06030984;;466922\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[c:5]2[c:6]3[c:7]([cH:8][cH:9][s:10]3)[cH:11][cH:12][n:13]2[c:14](=[O:15])[c:16](-[c:17]2[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[cH:29][cH:30]2)[cH:31]1>CCO.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]2[c:6]3[c:7]([cH:8][cH:9][s:10]3)[cH:11][cH:12][n:13]2[c:14](=[O:15])[c:16](-[c:17]2[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[cH:29][cH:30]2)[cH:31]1\"},\"mapped_reaction_smiles\":\"C[O:3][C:2](=[O:1])[c:4]1[c:5]2[c:6]3[c:7]([cH:8][cH:9][s:10]3)[cH:11][cH:12][n:13]2[c:14](=[O:15])[c:16](-[c:17]2[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[cH:29][cH:30]2)[cH:31]1>CCO.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]2[c:6]3[c:7]([cH:8][cH:9][s:10]3)[cH:11][cH:12][n:13]2[c:14](=[O:15])[c:16](-[c:17]2[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[cH:29][cH:30]2)[cH:31]1\"}",
"reactionStep": {
"id": "sa_b66b2373e32ef8f998a75de4",
"reactionHash": "73001f590fa2157bd5e05c76457a016093b2ddf464b302617c0ec3a118d36aa3"
},
"children": [
{
"id": "16250",
"routeId": "sa_98b3156b8fbce4d303feff8d",
"moleculeId": "sa_2a708d46c3cc7ff029b3ba61",
"parentId": "16249",
"isLeaf": true,
"molecule": {
"id": "sa_2a708d46c3cc7ff029b3ba61",
"inchikey": "ZRFVIJRHCDSWTM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12"
},
"smiles": "COC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16251",
"routeId": "sa_98b3156b8fbce4d303feff8d",
"moleculeId": "sa_8465f081df35664f1f6d69f4",
"parentId": "16248",
"isLeaf": true,
"molecule": {
"id": "sa_8465f081df35664f1f6d69f4",
"inchikey": "XTTMNDFFWSZHCZ-UHFFFAOYSA-N",
"smiles": "COCCNc1ccccc1"
},
"smiles": "COCCNc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16252",
"routeId": "sa_98b3156b8fbce4d303feff8d",
"moleculeId": "sa_bc6c113460696c6012e3bdf5",
"parentId": "16247",
"isLeaf": true,
"molecule": {
"id": "sa_bc6c113460696c6012e3bdf5",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"smiles": "II",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}