Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1ccc(N2CCCC2)c(CN2CCNCC2)c1
InChiKey
JUOLSIJOXPMMKL-UHFFFAOYSA-N
Route Content Hash
0470f96f3bab503da7659d74e185a9fc0ab8441621336ba8dce3e8533e14680f
Route Signature
3b95e0a0354be4aa7f801b7d45b01310108679132565801fc9dde473d884d886
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": "cmisbzzy9013z19ddqy9kn9g2",
"signature": "3b95e0a0354be4aa7f801b7d45b01310108679132565801fc9dde473d884d886",
"contentHash": "0470f96f3bab503da7659d74e185a9fc0ab8441621336ba8dce3e8533e14680f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzy9013y19ddavcrls22",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03153",
"moleculeId": "oujoo42nw9l87sh530lniow1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "oujoo42nw9l87sh530lniow1",
"inchikey": "JUOLSIJOXPMMKL-UHFFFAOYSA-N",
"smiles": "Clc1ccc(N2CCCC2)c(CN2CCNCC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzya014019ddtn5n16xk",
"routeId": "cmisbzzy9013z19ddqy9kn9g2",
"moleculeId": "oujoo42nw9l87sh530lniow1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148330A1;0387;1693930\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][N:6]([CH2:5][c:4]2[cH:3][c:2]([Cl:1])[cH:19][cH:18][c:12]2[N:13]2[CH2:14][CH2:15][CH2:16][CH2:17]2)[CH2:11][CH2:10]1>ClCCl.O=C(O)C(F)(F)F>[Cl:1][c:2]1[cH:3][c:4]([CH2:5][N:6]2[CH2:7][CH2:8][NH:9][CH2:10][CH2:11]2)[c:12]([N:13]2[CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "oujoo42nw9l87sh530lniow1",
"inchikey": "JUOLSIJOXPMMKL-UHFFFAOYSA-N",
"smiles": "Clc1ccc(N2CCCC2)c(CN2CCNCC2)c1"
},
"children": [
{
"id": "cmisbzzya014119ddw6337p96",
"routeId": "cmisbzzy9013z19ddqy9kn9g2",
"moleculeId": "elv0i43x3zjgjs557w7hr0oj",
"parentId": "cmisbzzya014019ddtn5n16xk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148330A1;0385;1693929\",\"rsmi\":\"O=[CH:12][c:13]1[c:14]([N:15]2[CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:20][cH:21][c:22]([Cl:23])[cH:24]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:25][CH2:26]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[c:14]([N:15]3[CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20][cH:21][c:22]([Cl:23])[cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "elv0i43x3zjgjs557w7hr0oj",
"inchikey": "QKPSWTXTVRYVQH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2cc(Cl)ccc2N2CCCC2)CC1"
},
"children": [
{
"id": "cmisbzzya014219ddi9g0muyr",
"routeId": "cmisbzzy9013z19ddqy9kn9g2",
"moleculeId": "ummxntg5koj1i0dbrx4ncnzo",
"parentId": "cmisbzzya014119ddw6337p96",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ummxntg5koj1i0dbrx4ncnzo",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"children": []
},
{
"id": "cmisbzzya014319ddz0ari6dt",
"routeId": "cmisbzzy9013z19ddqy9kn9g2",
"moleculeId": "ktscbj4kc969igqhpneyh657",
"parentId": "cmisbzzya014119ddw6337p96",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148330A1;0383;1693928\",\"rsmi\":\"F[c:4]1[c:3]([CH:2]=[O:1])[cH:14][c:12]([Cl:13])[cH:11][cH:10]1.[NH:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1>CS(C)=O.O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][CH2:8][CH2:9]2)[cH:10][cH:11][c:12]([Cl:13])[cH:14]1\"}",
"molecule": {
"id": "ktscbj4kc969igqhpneyh657",
"inchikey": "FSLSYBXRCHBHID-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Cl)ccc1N1CCCC1"
},
"children": [
{
"id": "cmisbzzyb014419dd4hylwjqt",
"routeId": "cmisbzzy9013z19ddqy9kn9g2",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisbzzya014319ddz0ari6dt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisbzzyb014519ddtm6mvu9t",
"routeId": "cmisbzzy9013z19ddqy9kn9g2",
"moleculeId": "cm4dm5k9d2uc5gautl328bh7",
"parentId": "cmisbzzya014319ddz0ari6dt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cm4dm5k9d2uc5gautl328bh7",
"inchikey": "WDTUCEMLUHTMCB-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Cl)ccc1F"
},
"children": []
}
]
}
]
}
]
}
}