Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(C(F)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChiKey
JMMFMMPZZVQNCA-UHFFFAOYSA-N
Route Content Hash
49189c719257cb7191cc5c540fbc4c78314ad34c2a04f3f597901d2a6c037162
Route Signature
15c6dfa35eb7b4f165140de13e4c4e5864c6c61fc78be9507d5620be463c6789
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzvc00sw19dd19gcl1lr",
"signature": "15c6dfa35eb7b4f165140de13e4c4e5864c6c61fc78be9507d5620be463c6789",
"contentHash": "49189c719257cb7191cc5c540fbc4c78314ad34c2a04f3f597901d2a6c037162",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ctw00ika8ddq1ghokim",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06854",
"moleculeId": "eanc2sik4aoa7076i6mpv7n9",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "eanc2sik4aoa7076i6mpv7n9",
"inchikey": "JMMFMMPZZVQNCA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(F)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzvd00sx19dd9fg5sj2b",
"routeId": "cmisbzzvc00sw19dd19gcl1lr",
"moleculeId": "eanc2sik4aoa7076i6mpv7n9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203676A1;0258;748258\",\"rsmi\":\"CCN(CC)S(F)(F)[F:13].O[CH:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:32][CH2:31]1)[CH2:14][N:15]1[CH2:16][CH2:17][N:18]([c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[CH2:29][CH2:30]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH:12]([F:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "eanc2sik4aoa7076i6mpv7n9",
"inchikey": "JMMFMMPZZVQNCA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(F)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1"
},
"children": [
{
"id": "cmisbzzvd00sy19ddjbkho42g",
"routeId": "cmisbzzvc00sw19dd19gcl1lr",
"moleculeId": "rajrd1dstxdawrffy5tqoak3",
"parentId": "cmisbzzvd00sx19dd9fg5sj2b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203676A1;0254;748257\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1>C1CCOC1.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH:12]([OH:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "rajrd1dstxdawrffy5tqoak3",
"inchikey": "YOOVUDWBYFJFFL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(O)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1"
},
"children": [
{
"id": "cmisbzzvd00t019dd7w7s148t",
"routeId": "cmisbzzvc00sw19dd19gcl1lr",
"moleculeId": "qbqzi1dirwc9s8av3zkmxh0a",
"parentId": "cmisbzzvd00sy19ddjbkho42g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203676A1;0242;748256\",\"rsmi\":\"Br[CH2:14][C:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:32][CH2:31]1)=[O:13].[NH:15]1[CH2:16][CH2:17][N:18]([c:19]2[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]2)[CH2:29][CH2:30]1>CC#N.CCOC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[CH2:14][N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][c:22]([S:23]([CH3:24])(=[O:25])=[O:26])[cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "qbqzi1dirwc9s8av3zkmxh0a",
"inchikey": "HQUSPHLMXRTOOF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)CN2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1"
},
"children": [
{
"id": "cmisbzzve00t119ddpisqfwkh",
"routeId": "cmisbzzvc00sw19dd19gcl1lr",
"moleculeId": "sl1kkxngx5c0voq2s4ksyuk3",
"parentId": "cmisbzzvd00t019dd7w7s148t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sl1kkxngx5c0voq2s4ksyuk3",
"inchikey": "HYRSGTXIVIMOOX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)CBr)CC1"
},
"children": []
},
{
"id": "cmisbzzve00t219ddyjwercpw",
"routeId": "cmisbzzvc00sw19dd19gcl1lr",
"moleculeId": "couwu6nfcc2q6ggln9iukku8",
"parentId": "cmisbzzvd00t019dd7w7s148t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "couwu6nfcc2q6ggln9iukku8",
"inchikey": "KNQFDOLIXOOIGX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(N2CCNCC2)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzvd00sz19ddy1dfhijb",
"routeId": "cmisbzzvc00sw19dd19gcl1lr",
"moleculeId": "l94qp80fst2wduzxed16aj3q",
"parentId": "cmisbzzvd00sx19dd9fg5sj2b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l94qp80fst2wduzxed16aj3q",
"inchikey": "CSJLBAMHHLJAAS-UHFFFAOYSA-N",
"smiles": "CCN(CC)S(F)(F)F"
},
"children": []
}
]
}
}