Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1ccc(N2CCN(Cc3cn4cc(Cl)cc(Cl)c4n3)CC2)cc1
InChiKey
WFVGTSXVGPRNRJ-UHFFFAOYSA-N
Route Signature
6f7b6ed00565f0a9911dcfc6d3c33d5cc5a486da4a1a225d39de43a6adcd175e
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_ca580a23b10b4e8a4098af72",
"signature": "6f7b6ed00565f0a9911dcfc6d3c33d5cc5a486da4a1a225d39de43a6adcd175e",
"contentHash": "c9e2624e880f3ffc9b6c120bd06577ad53135b539a21d55998d4de058a6aba7a",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_58c8fc850eef66720c5a68ec",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-09611",
"moleculeId": "sa_ee90af6e3b3e641ff729e90d",
"smiles": "NC(=O)c1ccc(N2CCN(Cc3cn4cc(Cl)cc(Cl)c4n3)CC2)cc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_ee90af6e3b3e641ff729e90d",
"inchikey": "WFVGTSXVGPRNRJ-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(N2CCN(Cc3cn4cc(Cl)cc(Cl)c4n3)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3342",
"routeId": "sa_ca580a23b10b4e8a4098af72",
"moleculeId": "sa_ee90af6e3b3e641ff729e90d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ee90af6e3b3e641ff729e90d",
"inchikey": "WFVGTSXVGPRNRJ-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(N2CCN(Cc3cn4cc(Cl)cc(Cl)c4n3)CC2)cc1"
},
"smiles": "NC(=O)c1ccc(N2CCN(Cc3cn4cc(Cl)cc(Cl)c4n3)CC2)cc1",
"reactionStepId": "sa_5f21fb3100478aa6de84daea",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05912246;;439420\",\"rsmi\":\"Cl[CH2:12][c:13]1[cH:14][n:15]2[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[c:22]2[n:23]1.[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][CH2:24][CH2:25]2)[cH:26][cH:27]1>CCN(CC)CC.O.OCCO>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][c:13]3[cH:14][n:15]4[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[c:22]4[n:23]3)[CH2:24][CH2:25]2)[cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:12][c:13]1[cH:14][n:15]2[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[c:22]2[n:23]1.[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][CH2:24][CH2:25]2)[cH:26][cH:27]1>CCN(CC)CC.O.OCCO>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][c:13]3[cH:14][n:15]4[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[c:22]4[n:23]3)[CH2:24][CH2:25]2)[cH:26][cH:27]1\"}",
"reactionStep": {
"id": "sa_5f21fb3100478aa6de84daea",
"reactionHash": "276f253299b020bce2fef117338ae980630f5f4aa3ca5648abf2260204881ca0"
},
"children": [
{
"id": "3343",
"routeId": "sa_ca580a23b10b4e8a4098af72",
"moleculeId": "sa_f212496f2d1c9cf2ee849724",
"parentId": "3342",
"isLeaf": false,
"molecule": {
"id": "sa_f212496f2d1c9cf2ee849724",
"inchikey": "BLLWVDZFZPTMPB-UHFFFAOYSA-N",
"smiles": "ClCc1cn2cc(Cl)cc(Cl)c2n1"
},
"smiles": "ClCc1cn2cc(Cl)cc(Cl)c2n1",
"reactionStepId": "sa_f648e7e8104abb75feb06b8f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05912246;;439415\",\"rsmi\":\"O=[C:3]([CH2:2][Cl:1])[CH2:4]Cl.[n:5]1[cH:6][c:7]([Cl:8])[cH:9][c:10]([Cl:11])[c:12]1[NH2:13]>CCO.COCCOC>[Cl:1][CH2:2][c:3]1[cH:4][n:5]2[cH:6][c:7]([Cl:8])[cH:9][c:10]([Cl:11])[c:12]2[n:13]1\"},\"mapped_reaction_smiles\":\"O=[C:3]([CH2:2][Cl:1])[CH2:4]Cl.[n:5]1[cH:6][c:7]([Cl:8])[cH:9][c:10]([Cl:11])[c:12]1[NH2:13]>CCO.COCCOC>[Cl:1][CH2:2][c:3]1[cH:4][n:5]2[cH:6][c:7]([Cl:8])[cH:9][c:10]([Cl:11])[c:12]2[n:13]1\"}",
"reactionStep": {
"id": "sa_f648e7e8104abb75feb06b8f",
"reactionHash": "ed029c7d4d9aeba6d3ba6c799bc16a677b7a441b785e3bb8331692677bb0c23b"
},
"children": [
{
"id": "3344",
"routeId": "sa_ca580a23b10b4e8a4098af72",
"moleculeId": "sa_411445403d12ddfe187242aa",
"parentId": "3343",
"isLeaf": true,
"molecule": {
"id": "sa_411445403d12ddfe187242aa",
"inchikey": "OCWBGKZFOYMCCN-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Cl)cc1Cl"
},
"smiles": "Nc1ncc(Cl)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3345",
"routeId": "sa_ca580a23b10b4e8a4098af72",
"moleculeId": "sa_1813f853c602aa1908730623",
"parentId": "3343",
"isLeaf": true,
"molecule": {
"id": "sa_1813f853c602aa1908730623",
"inchikey": "SUNMBRGCANLOEG-UHFFFAOYSA-N",
"smiles": "O=C(CCl)CCl"
},
"smiles": "O=C(CCl)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3346",
"routeId": "sa_ca580a23b10b4e8a4098af72",
"moleculeId": "sa_fb9465dc2c298476fc44110e",
"parentId": "3342",
"isLeaf": false,
"molecule": {
"id": "sa_fb9465dc2c298476fc44110e",
"inchikey": "HSTUDPLWWRFKDS-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(N2CCNCC2)cc1"
},
"smiles": "NC(=O)c1ccc(N2CCNCC2)cc1",
"reactionStepId": "sa_dbb0f726d0fe91c039624063",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05912246;;439399\",\"rsmi\":\"F[c:7]1[cH:6][cH:5][c:4]([C:2]([NH2:1])=[O:3])[cH:15][cH:14]1.[NH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1>O>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"F[c:7]1[cH:6][cH:5][c:4]([C:2]([NH2:1])=[O:3])[cH:15][cH:14]1.[NH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1>O>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_dbb0f726d0fe91c039624063",
"reactionHash": "200b0ccf84200f6369046c63d778bab42608a4dd42c3e10f916255a6cd5742d7"
},
"children": [
{
"id": "3347",
"routeId": "sa_ca580a23b10b4e8a4098af72",
"moleculeId": "sa_330bd414c5d4211e41bcaa1a",
"parentId": "3346",
"isLeaf": true,
"molecule": {
"id": "sa_330bd414c5d4211e41bcaa1a",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"smiles": "C1CNCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3348",
"routeId": "sa_ca580a23b10b4e8a4098af72",
"moleculeId": "sa_0d4f58cb89ee3fe972d7b6ee",
"parentId": "3346",
"isLeaf": true,
"molecule": {
"id": "sa_0d4f58cb89ee3fe972d7b6ee",
"inchikey": "VNDHYTGVCGVETQ-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(F)cc1"
},
"smiles": "NC(=O)c1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}