Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21
InChiKey
AKYVWUZQBHIZJQ-UHFFFAOYSA-N
Route Content Hash
8e09b8d9de610268a662f2db07639332ba9fcc7e38e785bb602b4b80f81815de
Route Signature
ac94f9829b3548599a7416fe1f7db1104cc569d3d01335b7346a0fc398835e64
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cw800rla8ddn1kg7nyn",
"signature": "d73750157ff72c6c4f68de367be36e06bb3fe8a6a34348d95652772efb04a9ee",
"contentHash": "52985489b8efc174f21d6e60fc004e37643f80f8d8aa9a488dab89c919da190f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cw700ria8ddfycdyglb",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04342",
"moleculeId": "nimo813mryt81e1z52oangrt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nimo813mryt81e1z52oangrt",
"inchikey": "AKYVWUZQBHIZJQ-UHFFFAOYSA-N",
"smiles": "Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cw800rma8ddy0g1g4it",
"routeId": "cmisc0cw800rla8ddn1kg7nyn",
"moleculeId": "nimo813mryt81e1z52oangrt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140294805A1;0631;1590334\",\"rsmi\":\"I[CH3:1].[nH:2]1[n:3][cH:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][c:12]3[cH:13][cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[cH:27][n:28][c:29]12>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][n:2]1[n:3][cH:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][c:12]3[cH:13][cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[cH:27][n:28][c:29]12\"}",
"molecule": {
"id": "nimo813mryt81e1z52oangrt",
"inchikey": "AKYVWUZQBHIZJQ-UHFFFAOYSA-N",
"smiles": "Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21"
},
"children": [
{
"id": "cmisc0cw800rna8dd1cud2quv",
"routeId": "cmisc0cw800rla8ddn1kg7nyn",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0cw800rma8ddy0g1g4it",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0cw800roa8dd13cp3equ",
"routeId": "cmisc0cw800rla8ddn1kg7nyn",
"moleculeId": "ow5vgmgildsbqs7gx4hd944o",
"parentId": "cmisc0cw800rma8ddy0g1g4it",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140294805A1;0679;1590345\",\"rsmi\":\"O[C:2](=[O:1])[c:20]1[cH:21][n:22][c:23]2[nH:24][n:25][cH:26][c:27]2[cH:28]1.[NH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1)[c:20]1[cH:21][n:22][c:23]2[nH:24][n:25][cH:26][c:27]2[cH:28]1\"}",
"molecule": {
"id": "ow5vgmgildsbqs7gx4hd944o",
"inchikey": "GSOKXULJBKNHLF-UHFFFAOYSA-N",
"smiles": "O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2[nH]ncc2c1"
},
"children": [
{
"id": "cmisc0cw800rpa8dd84hirg5a",
"routeId": "cmisc0cw800rla8ddn1kg7nyn",
"moleculeId": "d2gdt0q921yp0mezb24us4m4",
"parentId": "cmisc0cw800roa8dd13cp3equ",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d2gdt0q921yp0mezb24us4m4",
"inchikey": "MTVXOTIZNSJKIY-UHFFFAOYSA-N",
"smiles": "NCc1ccc(S(=O)(=O)c2ccccc2)cc1"
},
"children": []
},
{
"id": "cmisc0cw800rqa8dd6x8u10wn",
"routeId": "cmisc0cw800rla8ddn1kg7nyn",
"moleculeId": "b3svvt3yoxpfk48dpvohf2ej",
"parentId": "cmisc0cw800roa8dd13cp3equ",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3svvt3yoxpfk48dpvohf2ej",
"inchikey": "DRCBQOFOFJGWGA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnc2[nH]ncc2c1"
},
"children": []
}
]
}
]
}
}