Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CCCN)CCc1ccc(Cl)cc1
InChiKey
WDZXLWPDRJDEOQ-UHFFFAOYSA-N
Route Signature
3f23fed1d8c4c0a5da33e87e8ebe82adbc3b2bd2dd2c06f9cb6e4d31f918d94e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6c47a3a6695e984c9db884e2",
"signature": "3f23fed1d8c4c0a5da33e87e8ebe82adbc3b2bd2dd2c06f9cb6e4d31f918d94e",
"contentHash": "969f1f3c59b406a9cb8fe32e9e9973adde008a70037302661e3905fdbf84477a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_9c4199a8f12a1a17354612d5",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05813",
"moleculeId": "sa_b701ba13a607e0afb3caac3d",
"smiles": "CCN(CCCN)CCc1ccc(Cl)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b701ba13a607e0afb3caac3d",
"inchikey": "WDZXLWPDRJDEOQ-UHFFFAOYSA-N",
"smiles": "CCN(CCCN)CCc1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7794",
"routeId": "sa_6c47a3a6695e984c9db884e2",
"moleculeId": "sa_b701ba13a607e0afb3caac3d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b701ba13a607e0afb3caac3d",
"inchikey": "WDZXLWPDRJDEOQ-UHFFFAOYSA-N",
"smiles": "CCN(CCCN)CCc1ccc(Cl)cc1"
},
"smiles": "CCN(CCCN)CCc1ccc(Cl)cc1",
"reactionStepId": "sa_ed57cd105b2bae62b12b3fd8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06875884B1;00168;679018\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:7]1[CH2:6][CH2:5][CH2:4][N:3]([CH2:2][CH3:1])[CH2:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1>CCO.NN.O>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][CH2:6][NH2:7])[CH2:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O=C1c2ccccc2C(=O)[N:7]1[CH2:6][CH2:5][CH2:4][N:3]([CH2:2][CH3:1])[CH2:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1>CCO.NN.O>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][CH2:6][NH2:7])[CH2:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_ed57cd105b2bae62b12b3fd8",
"reactionHash": "6d1d6cc755820ff630076e57644278886161cdf0966be7890ea7eaaf20abc97d"
},
"children": [
{
"id": "7795",
"routeId": "sa_6c47a3a6695e984c9db884e2",
"moleculeId": "sa_0b0ea8fef7f717213f1838e0",
"parentId": "7794",
"isLeaf": false,
"molecule": {
"id": "sa_0b0ea8fef7f717213f1838e0",
"inchikey": "OYECCTPGDBWURG-UHFFFAOYSA-N",
"smiles": "CCN(CCCN1C(=O)c2ccccc2C1=O)CCc1ccc(Cl)cc1"
},
"smiles": "CCN(CCCN1C(=O)c2ccccc2C1=O)CCc1ccc(Cl)cc1",
"reactionStepId": "sa_b4dec714a544f7662f8851fb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06875884B1;00167;679017\",\"rsmi\":\"I[CH2:2][CH3:1].[NH:3]([CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17])[CH2:18][CH2:19][c:20]1[cH:21][cH:22][c:23]([Cl:24])[cH:25][cH:26]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17])[CH2:18][CH2:19][c:20]1[cH:21][cH:22][c:23]([Cl:24])[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"I[CH2:2][CH3:1].[NH:3]([CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17])[CH2:18][CH2:19][c:20]1[cH:21][cH:22][c:23]([Cl:24])[cH:25][cH:26]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17])[CH2:18][CH2:19][c:20]1[cH:21][cH:22][c:23]([Cl:24])[cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_b4dec714a544f7662f8851fb",
"reactionHash": "3f178763d1942af970c3a88d863aeb9da2130ba8d594087e33f94c5613e52eac"
},
"children": [
{
"id": "7796",
"routeId": "sa_6c47a3a6695e984c9db884e2",
"moleculeId": "sa_ba4021c610c673105b10b53d",
"parentId": "7795",
"isLeaf": true,
"molecule": {
"id": "sa_ba4021c610c673105b10b53d",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7797",
"routeId": "sa_6c47a3a6695e984c9db884e2",
"moleculeId": "sa_a6e4a6bb4b531e15e9b1bd04",
"parentId": "7795",
"isLeaf": false,
"molecule": {
"id": "sa_a6e4a6bb4b531e15e9b1bd04",
"inchikey": "SRPJFRCALBWPIQ-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1CCCNCCc1ccc(Cl)cc1"
},
"smiles": "O=C1c2ccccc2C(=O)N1CCCNCCc1ccc(Cl)cc1",
"reactionStepId": "sa_4a6fcfdc2bcc5b041a9705ba",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06875884B1;00166;679016\",\"rsmi\":\"Br[CH2:14][CH2:13][CH2:12][N:11]1[C:2](=[O:1])[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9]1=[O:10].[NH2:15][CH2:16][CH2:17][c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]1>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[CH2:12][CH2:13][CH2:14][NH:15][CH2:16][CH2:17][c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"Br[CH2:14][CH2:13][CH2:12][N:11]1[C:2](=[O:1])[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9]1=[O:10].[NH2:15][CH2:16][CH2:17][c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]1>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[CH2:12][CH2:13][CH2:14][NH:15][CH2:16][CH2:17][c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_4a6fcfdc2bcc5b041a9705ba",
"reactionHash": "08694c762ac141000b8503ebd3f0239817cd4510c70dc804bb3d30a096fdb903"
},
"children": [
{
"id": "7798",
"routeId": "sa_6c47a3a6695e984c9db884e2",
"moleculeId": "sa_c5e4d429ec93031b8591f761",
"parentId": "7797",
"isLeaf": true,
"molecule": {
"id": "sa_c5e4d429ec93031b8591f761",
"inchikey": "SRXFXCKTIGELTI-UHFFFAOYSA-N",
"smiles": "NCCc1ccc(Cl)cc1"
},
"smiles": "NCCc1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7799",
"routeId": "sa_6c47a3a6695e984c9db884e2",
"moleculeId": "sa_a290cad240d2c7ba66fb90d3",
"parentId": "7797",
"isLeaf": true,
"molecule": {
"id": "sa_a290cad240d2c7ba66fb90d3",
"inchikey": "VKJCJJYNVIYVQR-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1CCCBr"
},
"smiles": "O=C1c2ccccc2C(=O)N1CCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}